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

C21H19FN4O3S — CID 69480949

IUPAC3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2C=C3CN=C(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/h2-8,11,13H,9-10,12H2,1H3,(H,23,25,27)
InChIKeyQEHYDIADGVNYJG-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.65
Rot. Bonds3

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

3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (PubChem CID 69480949) 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-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
PubChem CID69480949
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)N2C=C3CN=C(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/h2-8,11,13H,9-10,12H2,1H3,(H,23,25,27)
InChIKeyQEHYDIADGVNYJG-UHFFFAOYSA-N
XLogP2.65
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide (CID 69480949) is 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is Cc1ccc(S(=O)(=O)N2C=C3CN=C(NC(=O)c4cccc(F)c4)N=C3CC2)cc1.
What is the InChIKey of 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is QEHYDIADGVNYJG-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/h2-8,11,13H,9-10,12H2,1H3,(H,23,25,27).
What are the key properties of 3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide?
3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 426.47 g/mol, XLogP of 2.65, 3 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-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 69480949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).