2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H27N3O3S — CID 135453707

IUPAC2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1
InChIInChI=1S/C24H27N3O3S/c1-15-5-7-19(8-6-15)13-22-25-21-9-10-27(14-20(21)24(28)26-22)31(29,30)23-17(3)11-16(2)12-18(23)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,25,26,28)
InChIKeyKBGAUSVMYPIWOV-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.34
Rot. Bonds4

About 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135453707) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135453707
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1
InChIInChI=1S/C24H27N3O3S/c1-15-5-7-19(8-6-15)13-22-25-21-9-10-27(14-20(21)24(28)26-22)31(29,30)23-17(3)11-16(2)12-18(23)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,25,26,28)
InChIKeyKBGAUSVMYPIWOV-UHFFFAOYSA-N
XLogP3.34
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-Ethylbenzenesulfonyl)-2-phenyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112237
6-(4-Fluorophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135416735
2-[(4-Methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135427444
2-(3-Methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135447434
2-(4-Fluorophenyl)-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496029
2-(4-Fluorophenyl)-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496031
6-Ethylsulfonyl-2-[(2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135532624
6-Butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578
6-(4-Fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135619571
2-[(2-Methylphenyl)methyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136231302
2-Benzyl-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135413049
6-(4-Bromophenyl)sulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135415839

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135453707) is 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2c(C)cc(C)cc2C)CC3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KBGAUSVMYPIWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-15-5-7-19(8-6-15)13-22-25-21-9-10-27(14-20(21)24(28)26-22)31(29,30)23-17(3)11-16(2)12-18(23)4/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,25,26,28).
What are the key properties of 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 437.57 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-6-(2,4,6-trimethylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135453707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).