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

C19H25N3O3S — CID 135452213

IUPAC6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCS(=O)(=O)N1CCc2nc(Cc3ccc(C)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C19H25N3O3S/c1-3-4-11-26(24,25)22-10-9-17-16(13-22)19(23)21-18(20-17)12-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,20,21,23)
InChIKeyJZVYHTUVUYBCSO-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.16
Rot. Bonds6

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

6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135452213) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135452213
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCS(=O)(=O)N1CCc2nc(Cc3ccc(C)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C19H25N3O3S/c1-3-4-11-26(24,25)22-10-9-17-16(13-22)19(23)21-18(20-17)12-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,20,21,23)
InChIKeyJZVYHTUVUYBCSO-UHFFFAOYSA-N
XLogP2.16
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-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

N-[(4-ethylphenyl)methyl]-N-methyl-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 9119133
4-[(3S,4R)-1-ethylsulfonyl-4-(2-fluorophenyl)pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760345
2,2-dioxo-N-(2-phenylethyl)-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 8777050
6-Butanoyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593468
N-[cyclopropyl-(4-methylphenyl)methyl]-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 17405777
N-methyl-N-[2-(6-oxo-1H-pyrimidin-2-yl)ethyl]-1-phenylmethanesulfonamide
CID 136573540
N-[6-[1-[2-(3-fluorophenyl)ethyl]-4-methyl-5-(2-methylpropyl)-6-oxopyrimidin-2-yl]cyclohexa-2,4-dien-1-yl]methanesulfonamide
CID 163762347
2,2-dioxo-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxamide
CID 17446004
2,2-dioxo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
CID 46600207
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
6-Octylsulfonyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135464720

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135452213) is 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCS(=O)(=O)N1CCc2nc(Cc3ccc(C)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JZVYHTUVUYBCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-3-4-11-26(24,25)22-10-9-17-16(13-22)19(23)21-18(20-17)12-15-7-5-14(2)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,20,21,23).
What are the key properties of 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 375.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfonyl-2-[(4-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135452213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).