6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one

C27H29N3O — CID 45141174

IUPAC6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
SMILESCC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(NCc4ccccc4)cc23)cc1
InChIInChI=1S/C27H29N3O/c1-18(2)21-10-12-22(13-11-21)26-24-16-23(28-17-20-8-6-5-7-9-20)14-15-25(24)30(19(3)4)27(31)29-26/h5-16,18-19,28H,17H2,1-4H3
InChIKeyGPVDDWUSJONEJY-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.38
Rot. Bonds6

About 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one

6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 45141174) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
PubChem CID45141174
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one
SMILESCC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(NCc4ccccc4)cc23)cc1
InChIInChI=1S/C27H29N3O/c1-18(2)21-10-12-22(13-11-21)26-24-16-23(28-17-20-8-6-5-7-9-20)14-15-25(24)30(19(3)4)27(31)29-26/h5-16,18-19,28H,17H2,1-4H3
InChIKeyGPVDDWUSJONEJY-UHFFFAOYSA-N
XLogP6.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one (CID 45141174) is 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one is CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(NCc4ccccc4)cc23)cc1.
What is the InChIKey of 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is GPVDDWUSJONEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-18(2)21-10-12-22(13-11-21)26-24-16-23(28-17-20-8-6-5-7-9-20)14-15-25(24)30(19(3)4)27(31)29-26/h5-16,18-19,28H,17H2,1-4H3.
What are the key properties of 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one?
6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 411.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-1-propan-2-yl-4-(4-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 45141174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).