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

C19H27BrN4O — CID 156783667

IUPAC6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESCCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCNC(C)C1
InChIInChI=1S/C19H27BrN4O/c1-4-6-17(23-10-9-21-13(3)12-23)18-22-16-8-7-14(20)11-15(16)19(25)24(18)5-2/h7-8,11,13,17,21H,4-6,9-10,12H2,1-3H3
InChIKeyCCSYRVYORQUIJU-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.31
Rot. Bonds5

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

6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one (PubChem CID 156783667) has the molecular formula C19H27BrN4O and a molecular weight of 407.36 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
PubChem CID156783667
Molecular FormulaC19H27BrN4O
Molecular Weight407.36 g/mol
Exact Mass406.14
IUPAC Name6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
SMILESCCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCNC(C)C1
InChIInChI=1S/C19H27BrN4O/c1-4-6-17(23-10-9-21-13(3)12-23)18-22-16-8-7-14(20)11-15(16)19(25)24(18)5-2/h7-8,11,13,17,21H,4-6,9-10,12H2,1-3H3
InChIKeyCCSYRVYORQUIJU-UHFFFAOYSA-N
XLogP3.31
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
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-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-one
CID 148687813
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
6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one
CID 166046863
6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
CID 163907306
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163836084
N-[2-[1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]butyl]-3-ethyl-4-oxoquinazolin-6-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 151933583

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one (CID 156783667) is 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one is CCCC(c1nc2ccc(Br)cc2c(=O)n1CC)N1CCNC(C)C1.
What is the InChIKey of 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one?
The InChIKey is CCSYRVYORQUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O/c1-4-6-17(23-10-9-21-13(3)12-23)18-22-16-8-7-14(20)11-15(16)19(25)24(18)5-2/h7-8,11,13,17,21H,4-6,9-10,12H2,1-3H3.
What are the key properties of 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one has a molecular weight of 407.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one is sourced from PubChem (CID 156783667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).