2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H20N4O3S — CID 135944449

IUPAC2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccccc3)nc1)CC2
InChIInChI=1S/C20H20N4O3S/c1-28(26,27)20-22-18-9-10-24(13-16(18)19(25)23-20)12-14-7-8-17(21-11-14)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,23,25)
InChIKeyORJHPWIVUFLXOF-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.79
Rot. Bonds4

About 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135944449) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135944449
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccccc3)nc1)CC2
InChIInChI=1S/C20H20N4O3S/c1-28(26,27)20-22-18-9-10-24(13-16(18)19(25)23-20)12-14-7-8-17(21-11-14)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,23,25)
InChIKeyORJHPWIVUFLXOF-UHFFFAOYSA-N
XLogP1.79
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945709
6-[(6-phenyl-3-pyridinyl)methyl]-2-pyrimidin-5-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944451
2-cyclohexyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944455
2-methylsulfonyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920110
6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917737
7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865757
6-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946169
6-[[6-(4-fluorophenyl)-2-pyridinyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946789
2-amino-6-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945565
6-[(2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917297
2-cyclopropyl-6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945652
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945642

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135944449) is 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccccc3)nc1)CC2.
What is the InChIKey of 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ORJHPWIVUFLXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-28(26,27)20-22-18-9-10-24(13-16(18)19(25)23-20)12-14-7-8-17(21-11-14)15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3,(H,22,23,25).
What are the key properties of 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 396.47 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135944449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).