기본 정보
- CAS
2250242-48-7- 표준 SMILES
CCOC(=O)c1cnc(SC)nc1NCc1cc(Cl)c(OC)c(Cl)c1- InChIKey
FVVBUCDFBVBCBE-UHFFFAOYSA-N- 분자식
- C16H17Cl2N3O3S
- 평균 분자량
- 402.3 g/mol
- 단동위원소 질량
- 401.036768
이름 및 식별자
- 우선 이름
- Ethyl 4-((3,5-dichloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate
- IUPAC
- ethyl 4-[(3,5-dichloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
- 영어명
- Ethyl 4-((3,5-dichloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate
- 분자식
- C16H17Cl2N3O3S
- 분자량
- 402.3
이름 및 동의어
2250242-48-7Ethyl 4-((3,5-dichloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylateethyl 4-[(3,5-dichloro-4-methoxy-phenyl)methylamino]-2-methylsulfanyl-pyrimidine-5-carboxylateSCHEMBL28415492MFCD32644064AKOS040768110CS-0166522Ethyl4-((3,5-dichloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylateethyl 4-((3,5-dichloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate? (Avanafil Impurityethyl 4-[(3,5-dichloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylateAvafilImpurity215-Pyrimidinecarboxylic acid, 4-[[(3,5-dichloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-, ethyl ester
데이터베이스 식별자
- CAS
2250242-48-7- PubChem CID
- 138109338
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 98.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 423
물리화학적 성질
- 끓는 점
- 534.7 · 534.7±45.0 °C(Predicted)
- 밀도
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 2.6 · 2.60±0.10(Predicted)
화학 및 산업
응용 분야
용도Ethyl 4-((3,5-Dichloro-4-methoxybenzyl)amino)-2-(methylthio)pyrimidine-5-carboxylate is an impurity of Avanafil (A794670 ). Avanafil is a phosphodiesterase (PDE5) inhibitor used in the treatment of erectile dysfunction.
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