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

C29H28FN3O2 — CID 59314737

IUPAC3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c1F
InChIInChI=1S/C29H28FN3O2/c1-20-31-25-16-17-32(18-23-14-9-15-26(35-2)27(23)30)19-24(25)29(34)33(20)28(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,28H,16-19H2,1-2H3
InChIKeyPGKHKJBQOIHYPN-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.90
Rot. Bonds6

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

3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314737) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID59314737
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC Name3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c1F
InChIInChI=1S/C29H28FN3O2/c1-20-31-25-16-17-32(18-23-14-9-15-26(35-2)27(23)30)19-24(25)29(34)33(20)28(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,28H,16-19H2,1-2H3
InChIKeyPGKHKJBQOIHYPN-UHFFFAOYSA-N
XLogP4.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzhydryl-6-[(2,3-difluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 25135090
3-benzhydryl-2-methyl-6-[(4-methylnaphthalen-1-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314793
3-benzhydryl-6-[(2-bromo-4-methylphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314817
3-benzhydryl-6-[(2,5-dichlorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314751
3-benzhydryl-6-[[3-(1,1-difluoroethyl)-4-fluorophenyl]methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 162585272
3-benzhydryl-2-methyl-6-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314916
2-amino-6-[(2-fluoro-3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917773
3-benzhydryl-2-methyl-6-[(4-pyridin-2-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314833
3-benzhydryl-2-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314681
3-benzhydryl-2-methyl-6-(4-phenylcyclohexyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314965
6-benzyl-2-methyl-3-(1-phenylpentyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314692
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864474

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 59314737) is 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is COc1cccc(CN2CCc3nc(C)n(C(c4ccccc4)c4ccccc4)c(=O)c3C2)c1F.
What is the InChIKey of 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PGKHKJBQOIHYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-20-31-25-16-17-32(18-23-14-9-15-26(35-2)27(23)30)19-24(25)29(34)33(20)28(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,28H,16-19H2,1-2H3.
What are the key properties of 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 469.56 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-[(2-fluoro-3-methoxyphenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).