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

C25H21F6N3O3 — CID 25096718

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C25H21F6N3O3/c1-15-32-19-14-33(23(36)37-22(24(26,27)28)25(29,30)31)13-12-18(19)21(35)34(15)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,20,22H,12-14H2,1H3
InChIKeyQRIAAJZDGRYEFY-UHFFFAOYSA-N
MW525.45 g/mol
LogP5.18
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096718) has the molecular formula C25H21F6N3O3 and a molecular weight of 525.45 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-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 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096718
Molecular FormulaC25H21F6N3O3
Molecular Weight525.45 g/mol
Exact Mass525.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C25H21F6N3O3/c1-15-32-19-14-33(23(36)37-22(24(26,27)28)25(29,30)31)13-12-18(19)21(35)34(15)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,20,22H,12-14H2,1H3
InChIKeyQRIAAJZDGRYEFY-UHFFFAOYSA-N
XLogP5.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-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 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096718) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-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 3-benzhydryl-2-methyl-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 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(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 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is QRIAAJZDGRYEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O3/c1-15-32-19-14-33(23(36)37-22(24(26,27)28)25(29,30)31)13-12-18(19)21(35)34(15)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,20,22H,12-14H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 525.45 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).