3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one

C32H28N6O2 — CID 139248827

IUPAC3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one
SMILESCn1c(CNc2ccc(-c3ccc(NCc4nc5ccccc5c(=O)n4C)cc3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C32H28N6O2/c1-37-29(35-27-9-5-3-7-25(27)31(37)39)19-33-23-15-11-21(12-16-23)22-13-17-24(18-14-22)34-20-30-36-28-10-6-4-8-26(28)32(40)38(30)2/h3-18,33-34H,19-20H2,1-2H3
InChIKeyBFSXWUGYBASUOL-UHFFFAOYSA-N
MW528.62 g/mol
LogP5.07
Rot. Bonds7

About 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one

3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one (PubChem CID 139248827) has the molecular formula C32H28N6O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one
PubChem CID139248827
Molecular FormulaC32H28N6O2
Molecular Weight528.62 g/mol
Exact Mass528.23
IUPAC Name3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one
SMILESCn1c(CNc2ccc(-c3ccc(NCc4nc5ccccc5c(=O)n4C)cc3)cc2)nc2ccccc2c1=O
InChIInChI=1S/C32H28N6O2/c1-37-29(35-27-9-5-3-7-25(27)31(37)39)19-33-23-15-11-21(12-16-23)22-13-17-24(18-14-22)34-20-30-36-28-10-6-4-8-26(28)32(40)38(30)2/h3-18,33-34H,19-20H2,1-2H3
InChIKeyBFSXWUGYBASUOL-UHFFFAOYSA-N
XLogP5.07
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one with MolForge

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Related Compounds

ethane;2-ethyl-3-methylquinazolin-4-one
CID 143999559
2-(bromomethyl)-3-methylquinazolin-4-one
CID 15707759
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045
ethane;2-(hydroxymethyl)-3-methylquinazolin-4-one
CID 91302678
2-(aminomethyl)-3-methylquinazolin-4-one;hydrochloride
CID 75537334
1-(4-chlorophenyl)-3-[(3-methyl-4-oxoquinazolin-2-yl)methyl]urea
CID 110352028
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]pyridine-4-carboxamide
CID 84513157
1-(4-chlorophenyl)-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]methanesulfonamide
CID 110352103
N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]cyclohexanecarboxamide
CID 110351985
4-fluoro-2-methyl-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzenesulfonamide
CID 110352078
3,4-difluoro-N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]benzamide
CID 110352040
2-[(3-methyl-4-oxoquinazolin-2-yl)methoxy]acetic acid
CID 61394536

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one?
The IUPAC name of 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one (CID 139248827) is 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one?
The canonical SMILES for 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one is Cn1c(CNc2ccc(-c3ccc(NCc4nc5ccccc5c(=O)n4C)cc3)cc2)nc2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one?
The InChIKey is BFSXWUGYBASUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O2/c1-37-29(35-27-9-5-3-7-25(27)31(37)39)19-33-23-15-11-21(12-16-23)22-13-17-24(18-14-22)34-20-30-36-28-10-6-4-8-26(28)32(40)38(30)2/h3-18,33-34H,19-20H2,1-2H3.
What are the key properties of 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one?
3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one has a molecular weight of 528.62 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-[4-[(3-methyl-4-oxoquinazolin-2-yl)methylamino]phenyl]anilino]methyl]quinazolin-4-one is sourced from PubChem (CID 139248827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).