2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C28H29F3N4O2 — CID 59415410

IUPAC2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C28H29F3N4O2/c29-28(30,31)21-13-11-20(12-14-21)25(36)34-16-15-22-23(17-34)33-27(32)35(26(22)37)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2,(H2,32,33)
InChIKeyDFHOYGYBWSINQA-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.72
Rot. Bonds4

About 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415410) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID59415410
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C28H29F3N4O2/c29-28(30,31)21-13-11-20(12-14-21)25(36)34-16-15-22-23(17-34)33-27(32)35(26(22)37)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2,(H2,32,33)
InChIKeyDFHOYGYBWSINQA-UHFFFAOYSA-N
XLogP4.72
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[amino-[[2-(2,4,6-trifluorophenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide
CID 90285156
(2R)-2-[[amino-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide
CID 118576379
2-(dimethylamino)-7-(4-propylbenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136164916
2-(4-fluorophenyl)-7-(3-phenylpropanoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112243
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135674307
2-(dimethylamino)-7-[2-(trifluoromethyl)benzoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136164909
7-(2-Fluorobenzoyl)-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136907857
2-(4-Methylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135674413
2-Amino-5-(1-benzyl-6-oxo-3-pyridinyl)-6-(3-fluorophenyl)-3-prop-2-enylpyrimidin-4-one
CID 23020491
2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 25094911
3-benzhydryl-2-methyl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 25095453
[4-(trifluoromethyl)cyclohexyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095711

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59415410) is 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)C1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is DFHOYGYBWSINQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O2/c29-28(30,31)21-13-11-20(12-14-21)25(36)34-16-15-22-23(17-34)33-27(32)35(26(22)37)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20-21,24H,11-17H2,(H2,32,33).
What are the key properties of 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 510.56 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-benzhydryl-7-[4-(trifluoromethyl)cyclohexanecarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).