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

HCID 49779995

ノート反応

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCCCCN(C)C)cc1
InChIKey: BYZABNXKJHIPDN-UHFFFAOYSA-N
分子式: C25H39N5O2
平均分子量: 441.6 g/mol

名称と識別子

優先名称: 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

名称と別名

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

データベース識別子

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

物性

構造計算による物性

XLogP: 4.8
極性表面積: 93.4 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 15
重原子数: 32
形式電荷: 0
複雑度: 511

安全と法規制

GHS分類

GHS Classification · 4 件

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.