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

C21H20F2N4O2 — CID 135917681

IUPAC2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2OC(F)F)CC3)cc1
InChIInChI=1S/C21H20F2N4O2/c22-21(23)29-18-4-2-1-3-14(18)11-27-10-9-17-16(12-27)20(28)26-19(25-17)13-5-7-15(24)8-6-13/h1-8,21H,9-12,24H2,(H,25,26,28)
InChIKeyIFXMUYAKJNBGCE-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.18
Rot. Bonds5

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

2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917681) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917681
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2OC(F)F)CC3)cc1
InChIInChI=1S/C21H20F2N4O2/c22-21(23)29-18-4-2-1-3-14(18)11-27-10-9-17-16(12-27)20(28)26-19(25-17)13-5-7-15(24)8-6-13/h1-8,21H,9-12,24H2,(H,25,26,28)
InChIKeyIFXMUYAKJNBGCE-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'}

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Related Compounds

6-methyl-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 137028481
6-(diethylamino)-2-[2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 137028489
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-{6-Benzyl-2-ethyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-3-YL}-N-(4-methoxyphenyl)acetamide
CID 53143444
(2E)-2-cyano-3-[2-(2-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 2007678
(2E)-2-cyano-3-[2-(4-fluorophenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 5811171
2-[4-(dimethylamino)phenyl]-7-fluoro-3H,4H,5H-chromeno[2,3-d]pyrimidin-4-one
CID 22516124
2-(6-ethyl-2-(4-fluorophenyl)-4-oxo-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-3(4H)-yl)-N-(2-methoxyphenyl)acetamide
CID 52906225
2-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135619574
N-(2,4-difluorophenyl)-2-{[6-(2-methoxybenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135631261
N-(2,5-difluorophenyl)-2-{[6-(2-methoxybenzyl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 135631277
2-[(2-Methoxyphenyl)methyl]-4-oxo-N-[4-(trifluoromethyl)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidine-6-carboxamide
CID 135956328

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917681) is 2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1ccc(-c2nc3c(c(=O)[nH]2)CN(Cc2ccccc2OC(F)F)CC3)cc1.
What is the InChIKey of 2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IFXMUYAKJNBGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c22-21(23)29-18-4-2-1-3-14(18)11-27-10-9-17-16(12-27)20(28)26-19(25-17)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)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(4-aminophenyl)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-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)-6-[[2-(difluoromethoxy)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).