3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

C21H19FN4O3S — CID 69480947

IUPAC3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2C=C3C=NC(NC(=O)c4cccc(F)c4)N=C3CC2)cc1
InChIInChI=1S/C21H19FN4O3S/c1-14-5-7-18(8-6-14)30(28,29)26-10-9-19-16(13-26)12-23-21(24-19)25-20(27)15-3-2-4-17(22)11-15/h2-8,11-13,21H,9-10H2,1H3,(H,25,27)
InChIKeyCXPCXFDZRDMAOC-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.65
Rot. Bonds4

About 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide

3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 69480947) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID69480947
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2C=C3C=NC(NC(=O)c4cccc(F)c4)N=C3CC2)cc1
InChIInChI=1S/C21H19FN4O3S/c1-14-5-7-18(8-6-14)30(28,29)26-10-9-19-16(13-26)12-23-21(24-19)25-20(27)15-3-2-4-17(22)11-15/h2-8,11-13,21H,9-10H2,1H3,(H,25,27)
InChIKeyCXPCXFDZRDMAOC-UHFFFAOYSA-N
XLogP2.65
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide with MolForge

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Related Compounds

4-fluoro-N-(6-propylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)benzamide
CID 69480774
4-fluoro-N-(6-propylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)benzamide
CID 69480777
N-(6-benzylsulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
CID 69480783
N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
CID 69480785
4-tert-butyl-N-[6-(2-fluorophenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480804
4-tert-butyl-N-[6-(2-fluorophenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480805
2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480808
2-fluoro-N-[6-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480811
3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480949
4-methyl-N-[6-[4-(trifluoromethylsulfanyl)benzoyl]-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69482491
3-fluoro-N-[6-(4-fluorobenzoyl)-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69482502
N-[6-(dimethylsulfamoyl)-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]-3-fluorobenzamide
CID 69482606

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 69480947) is 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is Cc1ccc(S(=O)(=O)N2C=C3C=NC(NC(=O)c4cccc(F)c4)N=C3CC2)cc1.
What is the InChIKey of 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is CXPCXFDZRDMAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-14-5-7-18(8-6-14)30(28,29)26-10-9-19-16(13-26)12-23-21(24-19)25-20(27)15-3-2-4-17(22)11-15/h2-8,11-13,21H,9-10H2,1H3,(H,25,27).
What are the key properties of 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 426.47 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 69480947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).