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

C28H26ClN3O3S — CID 59415125

IUPAC3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C28H26ClN3O3S/c1-19-10-9-15-24(29)27(19)36(34,35)31-17-16-23-25(18-31)30-20(2)32(28(23)33)26(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-15,26H,16-18H2,1-2H3
InChIKeyFPSUWZSFSXSPRP-UHFFFAOYSA-N
MW520.05 g/mol
LogP4.90
Rot. Bonds5

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

3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 59415125) has the molecular formula C28H26ClN3O3S and a molecular weight of 520.05 g/mol. Its IUPAC name is 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID59415125
Molecular FormulaC28H26ClN3O3S
Molecular Weight520.05 g/mol
Exact Mass519.14
IUPAC Name3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1
InChIInChI=1S/C28H26ClN3O3S/c1-19-10-9-15-24(29)27(19)36(34,35)31-17-16-23-25(18-31)30-20(2)32(28(23)33)26(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-15,26H,16-18H2,1-2H3
InChIKeyFPSUWZSFSXSPRP-UHFFFAOYSA-N
XLogP4.90
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.05
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 59415125) is 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cc1cccc(Cl)c1S(=O)(=O)N1CCc2c(nc(C)n(C(c3ccccc3)c3ccccc3)c2=O)C1.
What is the InChIKey of 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FPSUWZSFSXSPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3S/c1-19-10-9-15-24(29)27(19)36(34,35)31-17-16-23-25(18-31)30-20(2)32(28(23)33)26(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-15,26H,16-18H2,1-2H3.
What are the key properties of 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 520.05 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-7-(2-chloro-6-methylphenyl)sulfonyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 59415125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).