CAS 1886-34-6 N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)formamide (HCID 597195)

基本情報

CAS: 1886-34-6
標準SMILES: Cc1ncc(CNC=O)c(N)n1
InChIKey: PVWNFAGYFUUDRC-UHFFFAOYSA-N
分子式: C7H10N4O
平均分子量: 166.18 g/mol
単同位体質量: 166.08546094

概要

4-amino-5-formamidomethyl-2-methylpyrimidine is a member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is a member of formamides and an aminopyrimidine.

名称と識別子

優先名称: N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)formamide
IUPAC: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamide
現地名: 4-アミノ-5-(ホルムアミドメチル)-2-メチルピリミジン
英語名: 4-AMino-5-(forMaMidoMethyl)-2-MethylpyriMidine
分子式: C7H10N4O
分子量: 166.18

名称と別名

1886-34-64-AMino-5-(forMaMidoMethyl)-2-MethylpyriMidine2-Methyl-4-amino-5-(formylaminomethyl)pyrimidineJJO1TS4A8Y4-Amino-5-((formylamino)methyl)-2-methylpyrimidineN-((4-Amino-2-methyl-5-pyrimidinyl)methyl)formamideN-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]formamideDTXSID201224867Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-RefChem:1090691DTXCID601656133606-149-3

名称をさらに表示

4-アミノ-5-(ホルムアミドメチル)-2-メチルピリミジンN-[(4-アミノ-2-メチルピリミジン-5-イル)メチル]ホルムアミド2-メチル-5-(ホルミルアミノメチル)ピリミジン-4-アミンsynthesis-003synthesis-1-003Thiamine Impurity 7Thiamine Impurity 9Vitamin B1 Impurity 15Thiamine Nitrate Impurity 9Thiamine /Vitamin B1 Impurity 18Thiamine hydrochloride Impurity 1Cocarboxylase Tetrahydrate Impurity 2

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamideFormylaminopyrimidineN-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamideN-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine4-Amino-5-formamidomethyl-2-methylpyrimidine2-methyl-4-amino-5-formylaminomethylpyrimidineThiamine Impurity 12N-formyl Grewe-diamine

物性

構造計算による物性

XLogP: -0.1
極性表面積: 80.9 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 152

物理化学的性質

融点: 227 · 227-228 °C
沸点: 452 · 452.0±35.0 °C(Predicted)
比重(密度): 1.245 · 1.245±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
溶解性: DMSO (わずかに)、メタノール (ごくわずか、超音波処理済み)
外見: 個体
酸解離定数(Pka): 14.77 · 14.77±0.23(Predicted)
色: オフホワイトからペールイエロー
安定性: 空気に敏感、光に敏感

化学と産業

応用分野

使用4-Amino-5-(formamidomethyl)-2-methylpyrimidine is a metabolite of thiamine (T344185), a essential nutrient required for carbohydrate metabolism; also involved in nerve function.

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化合物ノート

読み込み中…

4-アミノ-5-(ホルムアミドメチル)-2-メチルピリミジン