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

C21H20FN3O3S — CID 135619571

IUPAC6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)c1
InChIInChI=1S/C21H20FN3O3S/c1-14-3-2-4-15(11-14)12-20-23-19-9-10-25(13-18(19)21(26)24-20)29(27,28)17-7-5-16(22)6-8-17/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,26)
InChIKeyHNDRAYPDSMFWGG-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.56
Rot. Bonds4

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

6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135619571) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135619571
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1cccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)c1
InChIInChI=1S/C21H20FN3O3S/c1-14-3-2-4-15(11-14)12-20-23-19-9-10-25(13-18(19)21(26)24-20)29(27,28)17-7-5-16(22)6-8-17/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,26)
InChIKeyHNDRAYPDSMFWGG-UHFFFAOYSA-N
XLogP2.56
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-(2,4-difluorophenyl)-2-iminopropyl]-6-oxo-1H-pyrimidin-4-yl]-N,N-dipropylbenzenesulfonamide
CID 137047645
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-Fluorophenyl)-6-(4-fluorophenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135432642
2-(3-Methylphenyl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135447434
2-[(2-Fluorophenyl)methyl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135495959
2-(4-Fluorophenyl)-6-(4-methylphenyl)sulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496029
2-(4-Fluorophenyl)-6-octylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135496030
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-Bromobenzenesulfonyl)-2-[(3-fluorophenyl)methyl]-3H,4H,5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-4-one
CID 136231299

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135619571) is 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cccc(Cc2nc3c(c(=O)[nH]2)CN(S(=O)(=O)c2ccc(F)cc2)CC3)c1.
What is the InChIKey of 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HNDRAYPDSMFWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-14-3-2-4-15(11-14)12-20-23-19-9-10-25(13-18(19)21(26)24-20)29(27,28)17-7-5-16(22)6-8-17/h2-8,11H,9-10,12-13H2,1H3,(H,23,24,26).
What are the key properties of 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 413.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfonyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135619571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).