N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide

C21H19FN4O3S — CID 69480785

IUPACN-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
SMILESO=C(NC1=NCC2=CN(S(=O)(=O)Cc3ccccc3)CCC2=N1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3S/c22-18-8-6-16(7-9-18)20(27)25-21-23-12-17-13-26(11-10-19(17)24-21)30(28,29)14-15-4-2-1-3-5-15/h1-9,13H,10-12,14H2,(H,23,25,27)
InChIKeyJBEQABIBLGYXJM-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.49
Rot. Bonds4

About N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide

N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide (PubChem CID 69480785) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
PubChem CID69480785
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide
SMILESO=C(NC1=NCC2=CN(S(=O)(=O)Cc3ccccc3)CCC2=N1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN4O3S/c22-18-8-6-16(7-9-18)20(27)25-21-23-12-17-13-26(11-10-19(17)24-21)30(28,29)14-15-4-2-1-3-5-15/h1-9,13H,10-12,14H2,(H,23,25,27)
InChIKeyJBEQABIBLGYXJM-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)benzamide
CID 69480790
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-2H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480947
3-fluoro-N-[6-(4-methylphenyl)sulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69480949
3-fluoro-N-[6-(4-fluorobenzoyl)-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 69482504
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 N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide?
The IUPAC name of N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide (CID 69480785) is N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide?
The canonical SMILES for N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide is O=C(NC1=NCC2=CN(S(=O)(=O)Cc3ccccc3)CCC2=N1)c1ccc(F)cc1.
What is the InChIKey of N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide?
The InChIKey is JBEQABIBLGYXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c22-18-8-6-16(7-9-18)20(27)25-21-23-12-17-13-26(11-10-19(17)24-21)30(28,29)14-15-4-2-1-3-5-15/h1-9,13H,10-12,14H2,(H,23,25,27).
What are the key properties of N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide?
N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide has a molecular weight of 426.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzylsulfonyl-7,8-dihydro-4H-pyrido[4,3-d]pyrimidin-2-yl)-4-fluorobenzamide is sourced from PubChem (CID 69480785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).