2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H20F2N4O2 — CID 135864378

IUPAC2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2OC(F)F)C3)cc1
InChIInChI=1S/C21H20F2N4O2/c22-21(23)29-18-4-2-1-3-14(18)11-27-10-9-16-17(12-27)25-19(26-20(16)28)13-5-7-15(24)8-6-13/h1-8,21H,9-12,24H2,(H,25,26,28)
InChIKeyRKGMCWJRUWSDJC-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.18
Rot. Bonds5

About 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864378) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864378
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2OC(F)F)C3)cc1
InChIInChI=1S/C21H20F2N4O2/c22-21(23)29-18-4-2-1-3-14(18)11-27-10-9-16-17(12-27)25-19(26-20(16)28)13-5-7-15(24)8-6-13/h1-8,21H,9-12,24H2,(H,25,26,28)
InChIKeyRKGMCWJRUWSDJC-UHFFFAOYSA-N
XLogP3.18
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-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

N-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136112287
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(4-methoxyphenyl)acetamide
CID 49807233
2-[4-ethyl-2-(3-fluorophenyl)-6-oxopyrimidin-1(6H)-yl]-N-(4-methoxyphenyl)acetamide
CID 49813885
2-(4-Methoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidine-7-carboxamide
CID 136112288
2-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136251468
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxamide
CID 136338988
N-(2,4-Dimethylphenyl)-2-(4-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidine-7-carboxamide
CID 136112279
2-{7-Benzyl-2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-3-YL}-N-(4-methoxyphenyl)acetamide
CID 46962449
2-(7-benzyl-2-isopropyl-4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3(4H)-yl)-N-(4-methoxyphenyl)acetamide
CID 50826365
2-[7-Benzyl-4-oxo-2-propyl-5,6,7,8-tetrahydropyrido[3,4-D]pyrimidin-3(4H)-YL]-N~1~-(3-methoxyphenyl)acetamide
CID 53031415
N-(3-Ethylphenyl)-2-(4-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidine-7-carboxamide
CID 136112285
2-[4-(dimethylamino)phenyl]-7-fluoro-3H,4H,5H-chromeno[2,3-d]pyrimidin-4-one
CID 22516124

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864378) is 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CCN(Cc2ccccc2OC(F)F)C3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RKGMCWJRUWSDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-21(23)29-18-4-2-1-3-14(18)11-27-10-9-16-17(12-27)25-19(26-20(16)28)13-5-7-15(24)8-6-13/h1-8,21H,9-12,24H2,(H,25,26,28).
What are the key properties of 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 398.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-7-[[2-(difluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).