3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

C31H29N5O — CID 59314681

IUPAC3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C31H29N5O/c1-23-33-29-17-20-34(21-24-13-15-27(16-14-24)35-19-8-18-32-35)22-28(29)31(37)36(23)30(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,18-19,30H,17,20-22H2,1H3
InChIKeyINEXYNQIHBWRPB-UHFFFAOYSA-N
MW487.61 g/mol
LogP4.93
Rot. Bonds6

About 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314681) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID59314681
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(-n3cccn3)cc1)CC2
InChIInChI=1S/C31H29N5O/c1-23-33-29-17-20-34(21-24-13-15-27(16-14-24)35-19-8-18-32-35)22-28(29)31(37)36(23)30(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,18-19,30H,17,20-22H2,1H3
InChIKeyINEXYNQIHBWRPB-UHFFFAOYSA-N
XLogP4.93
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 59314681) is 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1ccc(-n3cccn3)cc1)CC2.
What is the InChIKey of 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is INEXYNQIHBWRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O/c1-23-33-29-17-20-34(21-24-13-15-27(16-14-24)35-19-8-18-32-35)22-28(29)31(37)36(23)30(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-16,18-19,30H,17,20-22H2,1H3.
What are the key properties of 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 487.61 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).