7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H17N3O3S — CID 135865757

IUPAC7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C15H17N3O3S/c1-22(20,21)15-16-13-10-18(8-7-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17,19)
InChIKeyHVPOUNNIJZMTAI-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.73
Rot. Bonds3

About 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865757) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865757
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C15H17N3O3S/c1-22(20,21)15-16-13-10-18(8-7-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17,19)
InChIKeyHVPOUNNIJZMTAI-UHFFFAOYSA-N
XLogP0.73
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
2-methylsulfonyl-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864933
2-methylsulfonyl-7-[(5-phenylthiophen-2-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866734
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864134
2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137286146
7-[(2,5-dimethylphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863914
7-benzyl-2-(methoxymethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135997459
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865731
7-[(3-chloro-2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865292
2-methylsulfonyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920110
7-[(2-hydroxy-4-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864714
7-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864474

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865757) is 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CS(=O)(=O)c1nc2c(c(=O)[nH]1)CCN(Cc1ccccc1)C2.
What is the InChIKey of 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is HVPOUNNIJZMTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-22(20,21)15-16-13-10-18(8-7-12(13)14(19)17-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17,19).
What are the key properties of 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 319.39 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).