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

C17H21N3O3S — CID 135917737

IUPAC6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCc1ccccc1CN1CCc2nc(S(C)(=O)=O)[nH]c(=O)c2C1
InChIInChI=1S/C17H21N3O3S/c1-3-12-6-4-5-7-13(12)10-20-9-8-15-14(11-20)16(21)19-17(18-15)24(2,22)23/h4-7H,3,8-11H2,1-2H3,(H,18,19,21)
InChIKeyCBHDTNGWXPUISS-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.29
Rot. Bonds4

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

6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917737) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917737
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCc1ccccc1CN1CCc2nc(S(C)(=O)=O)[nH]c(=O)c2C1
InChIInChI=1S/C17H21N3O3S/c1-3-12-6-4-5-7-13(12)10-20-9-8-15-14(11-20)16(21)19-17(18-15)24(2,22)23/h4-7H,3,8-11H2,1-2H3,(H,18,19,21)
InChIKeyCBHDTNGWXPUISS-UHFFFAOYSA-N
XLogP1.29
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-bromo-3-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946109
6-[(2,6-difluorophenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917297
2-methylsulfonyl-6-[(4-propylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135920110
6-[(2-ethylphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917731
6-[(3-bromo-4-pyridinyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946409
7-[(2-fluorophenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864654
6-[(1-ethylbenzimidazol-2-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942731
6-[(2,6-dimethoxyphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917337
2-methylsulfonyl-6-[(2,3,4-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916557
6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862601
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917897
2-methylsulfonyl-6-[(6-phenyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944449

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917737) is 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCc1ccccc1CN1CCc2nc(S(C)(=O)=O)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CBHDTNGWXPUISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-12-6-4-5-7-13(12)10-20-9-8-15-14(11-20)16(21)19-17(18-15)24(2,22)23/h4-7H,3,8-11H2,1-2H3,(H,18,19,21).
What are the key properties of 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 347.44 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethylphenyl)methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).