2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one

C27H21F2N7O2 — CID 166988304

IUPAC2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one
SMILES[H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H21F2N7O2/c1-38-19-12-11-17(22(28)23(19)29)24(30)21-25(31)33-14-34-26(21)32-13-20-35-18-10-6-5-9-16(18)27(37)36(20)15-7-3-2-4-8-15/h2-12,14,30H,13H2,1H3,(H3,31,32,33,34)/b30-24+
InChIKeyVMSYBQAXMSCBIQ-BGABXYSRSA-N
MW513.51 g/mol
LogP4.07
Rot. Bonds7

About 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one

2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one (PubChem CID 166988304) has the molecular formula C27H21F2N7O2 and a molecular weight of 513.51 g/mol. Its IUPAC name is 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one
PubChem CID166988304
Molecular FormulaC27H21F2N7O2
Molecular Weight513.51 g/mol
Exact Mass513.17
IUPAC Name2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one
SMILES[H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H21F2N7O2/c1-38-19-12-11-17(22(28)23(19)29)24(30)21-25(31)33-14-34-26(21)32-13-20-35-18-10-6-5-9-16(18)27(37)36(20)15-7-3-2-4-8-15/h2-12,14,30H,13H2,1H3,(H3,31,32,33,34)/b30-24+
InChIKeyVMSYBQAXMSCBIQ-BGABXYSRSA-N
XLogP4.07
TPSA131.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-phenylquinazolin-4-one
CID 166988334
2-[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-N'-(3-fluoro-2-formylphenyl)-N-methyl-N-phenylpropanimidamide
CID 166988189
4-amino-6-[[3-(2-fluorophenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]methylamino]pyrimidine-5-carboximidoyl chloride
CID 167021185
3-[[[6-amino-5-(2-fluoroethanimidoyl)pyrimidin-4-yl]amino]methyl]-8-methyl-2-phenylisoquinolin-1-one;ethane
CID 144620402
N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]acetamide
CID 110294904
2-ethyl-3-phenylquinazolin-4-one
CID 719985
3-[[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]methyl]-8-fluoro-2-(2-fluorophenyl)isoquinolin-1-one
CID 126756112
2-[1-[4-amino-3-(4-ethoxy-2,3-difluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-phenylquinazolin-4-one
CID 155453830
methyl 2-[[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]methylamino]-4-methylsulfanylbutanoate
CID 3557960
2-(butylaminomethyl)-3-(4-methoxyphenyl)quinazolin-4-one
CID 131874393
benzyl N-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]methyl]carbamate
CID 24807791
2-(4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 122540146

Frequently Asked Questions

What is the IUPAC name of 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one (CID 166988304) is 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one is [H]/N=C(\c1ccc(OC)c(F)c1F)c1c(N)ncnc1NCc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one?
The InChIKey is VMSYBQAXMSCBIQ-BGABXYSRSA-N. The full InChI is InChI=1S/C27H21F2N7O2/c1-38-19-12-11-17(22(28)23(19)29)24(30)21-25(31)33-14-34-26(21)32-13-20-35-18-10-6-5-9-16(18)27(37)36(20)15-7-3-2-4-8-15/h2-12,14,30H,13H2,1H3,(H3,31,32,33,34)/b30-24+.
What are the key properties of 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one?
2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one has a molecular weight of 513.51 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-amino-5-(2,3-difluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]methyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 166988304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).