7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one

C22H24BrClN4O — CID 135149002

IUPAC7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCNCC2C)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C22H24BrClN4O/c1-13(2)15-6-4-5-7-19(15)28-20-11-17(23)18(24)10-16(20)21(26-22(28)29)27-9-8-25-12-14(27)3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3
InChIKeyUCKNNGMGZHDKBU-UHFFFAOYSA-N
MW475.82 g/mol
LogP4.72
Rot. Bonds3

About 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one

7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 135149002) has the molecular formula C22H24BrClN4O and a molecular weight of 475.82 g/mol. Its IUPAC name is 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID135149002
Molecular FormulaC22H24BrClN4O
Molecular Weight475.82 g/mol
Exact Mass474.08
IUPAC Name7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCNCC2C)c2cc(Cl)c(Br)cc21
InChIInChI=1S/C22H24BrClN4O/c1-13(2)15-6-4-5-7-19(15)28-20-11-17(23)18(24)10-16(20)21(26-22(28)29)27-9-8-25-12-14(27)3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3
InChIKeyUCKNNGMGZHDKBU-UHFFFAOYSA-N
XLogP4.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.82
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 135149002) is 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one is CC(C)c1ccccc1-n1c(=O)nc(N2CCNCC2C)c2cc(Cl)c(Br)cc21.
What is the InChIKey of 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is UCKNNGMGZHDKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN4O/c1-13(2)15-6-4-5-7-19(15)28-20-11-17(23)18(24)10-16(20)21(26-22(28)29)27-9-8-25-12-14(27)3/h4-7,10-11,13-14,25H,8-9,12H2,1-3H3.
What are the key properties of 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one?
7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 475.82 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-4-(2-methylpiperazin-1-yl)-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 135149002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).