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

C25H22F6N4O2 — CID 25094911

IUPAC2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C25H22F6N4O2/c26-24(27,28)19(25(29,30)31)13-20(36)34-12-11-17-18(14-34)33-23(32)35(22(17)37)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19,21H,11-14H2,(H2,32,33)
InChIKeyGZXGSUFOUVTHNT-UHFFFAOYSA-N
MW524.47 g/mol
LogP4.48
Rot. Bonds5

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

2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 25094911) has the molecular formula C25H22F6N4O2 and a molecular weight of 524.47 g/mol. Its IUPAC name is 2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID25094911
Molecular FormulaC25H22F6N4O2
Molecular Weight524.47 g/mol
Exact Mass524.16
IUPAC Name2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C25H22F6N4O2/c26-24(27,28)19(25(29,30)31)13-20(36)34-12-11-17-18(14-34)33-23(32)35(22(17)37)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19,21H,11-14H2,(H2,32,33)
InChIKeyGZXGSUFOUVTHNT-UHFFFAOYSA-N
XLogP4.48
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 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) is 2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is GZXGSUFOUVTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N4O2/c26-24(27,28)19(25(29,30)31)13-20(36)34-12-11-17-18(14-34)33-23(32)35(22(17)37)21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19,21H,11-14H2,(H2,32,33).
What are the key properties of 2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
2-amino-3-benzhydryl-7-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 524.47 g/mol, XLogP of 4.48, 5 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-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 25094911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).