1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one

C23H29ClN2O — CID 126962549

IUPAC1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one
SMILESCC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O/c1-16(2)13-23(14-17(3)4)25-22(27)20-7-5-6-8-21(20)26(23)15-18-9-11-19(24)12-10-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,27)
InChIKeyAIWCEXVSFHVQKB-UHFFFAOYSA-N
MW384.95 g/mol
LogP5.88
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one

1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one (PubChem CID 126962549) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one
PubChem CID126962549
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one
SMILESCC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O/c1-16(2)13-23(14-17(3)4)25-22(27)20-7-5-6-8-21(20)26(23)15-18-9-11-19(24)12-10-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,27)
InChIKeyAIWCEXVSFHVQKB-UHFFFAOYSA-N
XLogP5.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one (CID 126962549) is 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one is CC(C)CC1(CC(C)C)NC(=O)c2ccccc2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one?
The InChIKey is AIWCEXVSFHVQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O/c1-16(2)13-23(14-17(3)4)25-22(27)20-7-5-6-8-21(20)26(23)15-18-9-11-19(24)12-10-18/h5-12,16-17H,13-15H2,1-4H3,(H,25,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one?
1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one has a molecular weight of 384.95 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,2-bis(2-methylpropyl)-3H-quinazolin-4-one is sourced from PubChem (CID 126962549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).