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

C19H27BrN4O — CID 147197911

IUPAC6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@@H](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/t13-,17-/m0/s1
InChIKeyCCSYRVYORQUIJU-GUYCJALGSA-N
MW407.36 g/mol
LogP3.31
Rot. Bonds5

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

6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one (PubChem CID 147197911) has the molecular formula C19H27BrN4O and a molecular weight of 407.36 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
PubChem CID147197911
Molecular FormulaC19H27BrN4O
Molecular Weight407.36 g/mol
Exact Mass406.14
IUPAC Name6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@@H](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/t13-,17-/m0/s1
InChIKeyCCSYRVYORQUIJU-GUYCJALGSA-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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one (CID 147197911) is 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one is CCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCN[C@@H](C)C1.
What is the InChIKey of 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one?
The InChIKey is CCSYRVYORQUIJU-GUYCJALGSA-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/t13-,17-/m0/s1.
What are the key properties of 6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-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-[(1S)-1-[(3S)-3-methylpiperazin-1-yl]butyl]quinazolin-4-one is sourced from PubChem (CID 147197911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).