Methyl 5-((tert-butoxycarbonyl)amino)pyrimidine-2-carboxylate
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Basic information
- CAS
1383802-16-1- Standard SMILES
COC(=O)c1ncc(NC(=O)OC(C)(C)C)cn1- InChIKey
IPKIRCYUEHIGKT-UHFFFAOYSA-N- Molecular formula
- C11H15N3O4
- Average molar mass
- 253.25 g/mol
- Monoisotopic mass
- 253.10625597
Names & identifiers
- Preferred name
- Methyl 5-((tert-butoxycarbonyl)amino)pyrimidine-2-carboxylate
- IUPAC
- methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-2-carboxylate
- English name
- 5-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pyrimidinecarboxylic acid methyl ester
- Molecular formula
- C11H15N3O4
- Molecular weight
- 253.25
Names & synonyms
1383802-16-1METHYL 5-((TERT-BUTOXYCARBONYL)AMINO)PYRIMIDINE-2-CARBOXYLATEMFCD25542311methyl 5-{[(tert-butoxy)carbonyl]amino}pyrimidine-2-carboxylatemethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-2-carboxylate5-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pyrimidinecarboxylic acid methyl esterSCHEMBL9951442Methyl5-((tert-butoxycarbonyl)amino)pyrimidine-2-carboxylatemethyl 5-[(tert-butoxycarbonyl)amino]pyrimidine-2-carboxylatemethyl 5-{[(tert-butoIPKIRCYUEHIGKT-UHFFFAOYSA-N5-tert-butoxycarbonylamino-pyrimidine-2-carboxylic acid methyl ester
Show more names
2-Pyrimidinecarboxylic acid, 5-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester
AKOS027332126SB59218AS-41910DA-38159SY242954CS-0184789Methyl 5-(Boc-amino)pyrimidine-2-carboxylateMethyl 5-(Boc-amino)-pyrimidine-2-carboxylate
Database identifiers
- CAS
1383802-16-1- PubChem CID
- 67980903
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 90.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- pka
- 11.43 · 11.43±0.70(Predicted)
- InChI
- InChI=1S/C11H15N3O4/c1-11(2,3)18-10(16)14-7-5-12-8(13-6-7)9(15)17-4/h5-6H,1-4H3,(H,14,16)
- InChIKey
- IPKIRCYUEHIGKT-UHFFFAOYSA-N
- SMILES
- C1(C(OC)=O)=NC=C(NC(OC(C)(C)C)=O)C=N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
6 records
Compound notes
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