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

C29H25Cl2N3O2 — CID 59415180

IUPAC3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C29H25Cl2N3O2/c1-19-32-26-18-33(27(35)16-22-12-13-23(30)17-25(22)31)15-14-24(26)29(36)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,17,28H,14-16,18H2,1H3
InChIKeyRNPPESRWNILIMI-UHFFFAOYSA-N
MW518.44 g/mol
LogP5.62
Rot. Bonds5

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

3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415180) has the molecular formula C29H25Cl2N3O2 and a molecular weight of 518.44 g/mol. Its IUPAC name is 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID59415180
Molecular FormulaC29H25Cl2N3O2
Molecular Weight518.44 g/mol
Exact Mass517.13
IUPAC Name3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C29H25Cl2N3O2/c1-19-32-26-18-33(27(35)16-22-12-13-23(30)17-25(22)31)15-14-24(26)29(36)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,17,28H,14-16,18H2,1H3
InChIKeyRNPPESRWNILIMI-UHFFFAOYSA-N
XLogP5.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59415180) is 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Cc1ccc(Cl)cc1Cl)C2.
What is the InChIKey of 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RNPPESRWNILIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O2/c1-19-32-26-18-33(27(35)16-22-12-13-23(30)17-25(22)31)15-14-24(26)29(36)34(19)28(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,17,28H,14-16,18H2,1H3.
What are the key properties of 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 518.44 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-7-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).