4-(Dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

HCID 49779995

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1
InChIKey: BYZABNXKJHIPDN-UHFFFAOYSA-N
분자식: C25H39N5O2
평균 분자량: 441.6 g/mol

이름 및 식별자

우선 이름: 4-(Dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate
IUPAC: 4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetate

이름 및 동의어

4-(Dimethylamino)butyl 2-(4-((2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl)methyl)phenyl)acetate4-(dimethylamino)butyl 2-[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]phenyl]acetateRefChem:515976937-615-7SCHEMBL904375CHEMBL5278002BYZABNXKJHIPDN-UHFFFAOYSA-N

데이터베이스 식별자

PubChem CID: 49779995
ChEMBL: CHEMBL5278002
EC Number: 937-615-7

물성

구조 계산 물성

XLogP: 4.8
극성 표면적: 93.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 7
회전 가능 결합 수: 15
무거운 원자 수: 32
형식 전하: 0
복잡도: 511

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]

P260, P264, P270, P271, P284, P304+P340, P316, P319, P320, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.