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

C28H25BrFN3O — CID 59314755

IUPAC3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1cc(F)ccc1Br)CC2
InChIInChI=1S/C28H25BrFN3O/c1-19-31-26-14-15-32(17-22-16-23(30)12-13-25(22)29)18-24(26)28(34)33(19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,27H,14-15,17-18H2,1H3
InChIKeyFHHMZPIMCSJLAY-UHFFFAOYSA-N
MW518.43 g/mol
LogP5.65
Rot. Bonds5

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

3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 59314755) has the molecular formula C28H25BrFN3O and a molecular weight of 518.43 g/mol. Its IUPAC name is 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID59314755
Molecular FormulaC28H25BrFN3O
Molecular Weight518.43 g/mol
Exact Mass517.12
IUPAC Name3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1cc(F)ccc1Br)CC2
InChIInChI=1S/C28H25BrFN3O/c1-19-31-26-14-15-32(17-22-16-23(30)12-13-25(22)29)18-24(26)28(34)33(19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,27H,14-15,17-18H2,1H3
InChIKeyFHHMZPIMCSJLAY-UHFFFAOYSA-N
XLogP5.65
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one (CID 59314755) is 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CN(Cc1cc(F)ccc1Br)CC2.
What is the InChIKey of 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FHHMZPIMCSJLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFN3O/c1-19-31-26-14-15-32(17-22-16-23(30)12-13-25(22)29)18-24(26)28(34)33(19)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,16,27H,14-15,17-18H2,1H3.
What are the key properties of 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one?
3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 518.43 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-6-[(2-bromo-5-fluorophenyl)methyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 59314755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).