1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C24H20F6N4O3 — CID 25097466

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C24H20F6N4O3/c25-23(26,27)20(24(28,29)30)37-22(36)33-12-11-16-17(13-33)32-21(31)34(19(16)35)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20H,11-13H2,(H2,31,32)
InChIKeyXPWLQEAQDDNWJF-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.45
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25097466) has the molecular formula C24H20F6N4O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25097466
Molecular FormulaC24H20F6N4O3
Molecular Weight526.44 g/mol
Exact Mass526.14
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C24H20F6N4O3/c25-23(26,27)20(24(28,29)30)37-22(36)33-12-11-16-17(13-33)32-21(31)34(19(16)35)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20H,11-13H2,(H2,31,32)
InChIKeyXPWLQEAQDDNWJF-UHFFFAOYSA-N
XLogP4.45
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate 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 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25097466) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is XPWLQEAQDDNWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O3/c25-23(26,27)20(24(28,29)30)37-22(36)33-12-11-16-17(13-33)32-21(31)34(19(16)35)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,18,20H,11-13H2,(H2,31,32).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 526.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25097466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).