6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one

C19H27BrN4O2 — CID 156783741

IUPAC6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@H](CO)C1
InChIInChI=1S/C19H27BrN4O2/c1-3-5-17(23-9-8-21-14(11-23)12-25)18-22-16-7-6-13(20)10-15(16)19(26)24(18)4-2/h6-7,10,14,17,21,25H,3-5,8-9,11-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyKJGQJCQIYYYXNQ-YOEHRIQHSA-N
MW423.36 g/mol
LogP2.29
Rot. Bonds6

About 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one

6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one (PubChem CID 156783741) has the molecular formula C19H27BrN4O2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
PubChem CID156783741
Molecular FormulaC19H27BrN4O2
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC Name6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@H](CO)C1
InChIInChI=1S/C19H27BrN4O2/c1-3-5-17(23-9-8-21-14(11-23)12-25)18-22-16-7-6-13(20)10-15(16)19(26)24(18)4-2/h6-7,10,14,17,21,25H,3-5,8-9,11-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyKJGQJCQIYYYXNQ-YOEHRIQHSA-N
XLogP2.29
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
6,7-dichloro-3-ethyl-2-[1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
CID 156783752
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834
6-bromo-2-(1-bromobutyl)-3-ethylquinazolin-4-one
CID 156783706
2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
CID 163446105
3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
CID 148687813
tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate
CID 151340980
6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one
CID 166046863
3-ethyl-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
CID 163962579
6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
CID 163907306

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one (CID 156783741) is 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one is CCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@H](CO)C1.
What is the InChIKey of 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one?
The InChIKey is KJGQJCQIYYYXNQ-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H27BrN4O2/c1-3-5-17(23-9-8-21-14(11-23)12-25)18-22-16-7-6-13(20)10-15(16)19(26)24(18)4-2/h6-7,10,14,17,21,25H,3-5,8-9,11-12H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one has a molecular weight of 423.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one is sourced from PubChem (CID 156783741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).