N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide

C22H21FN4O3S — CID 11619071

IUPACN-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ncc3c(n2)CCN(S(=O)(=O)c2cc(F)ccc2C)C3)cc1
InChIInChI=1S/C22H21FN4O3S/c1-14-3-6-16(7-4-14)21(28)26-22-24-12-17-13-27(10-9-19(17)25-22)31(29,30)20-11-18(23)8-5-15(20)2/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26,28)
InChIKeyIRCURVJDBVLFTH-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.23
Rot. Bonds4

About N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide

N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide (PubChem CID 11619071) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide
PubChem CID11619071
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ncc3c(n2)CCN(S(=O)(=O)c2cc(F)ccc2C)C3)cc1
InChIInChI=1S/C22H21FN4O3S/c1-14-3-6-16(7-4-14)21(28)26-22-24-12-17-13-27(10-9-19(17)25-22)31(29,30)20-11-18(23)8-5-15(20)2/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26,28)
InChIKeyIRCURVJDBVLFTH-UHFFFAOYSA-N
XLogP3.23
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-(6-thiophen-2-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)benzamide
CID 11575727
3-chloro-7-(5-fluoro-2-methylphenyl)sulfonyl-8,9-dihydro-6H-pyrido[4,3-b][1,8]naphthyridine
CID 24732783
4-chloro-N-[6-(2,4-difluorobenzoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68678555
4-(5-fluoro-2-methylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843294
N-[6-(5-chlorothiophen-2-yl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-2-methoxybenzamide
CID 11597887
N-(3,5-dimethoxyphenyl)-6-(3,4-dimethylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 50787288
4-ethyl-N-[6-(2-ethylbutanoyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzamide
CID 68680224
N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59585777
N-[6-(2H-chromene-3-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-3,4-difluorobenzamide
CID 68679140
4-fluoro-N-[6-[(2-methylsulfonylphenyl)sulfonylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]benzamide
CID 11670621
2-(4-fluorophenyl)-6-quinolin-8-ylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53147366
2-(3,4-dimethoxyphenyl)-5-(5-fluoro-2-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine
CID 53060480

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide?
The IUPAC name of N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide (CID 11619071) is N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ncc3c(n2)CCN(S(=O)(=O)c2cc(F)ccc2C)C3)cc1.
What is the InChIKey of N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide?
The InChIKey is IRCURVJDBVLFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14-3-6-16(7-4-14)21(28)26-22-24-12-17-13-27(10-9-19(17)25-22)31(29,30)20-11-18(23)8-5-15(20)2/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26,28).
What are the key properties of N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide?
N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide has a molecular weight of 440.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-fluoro-2-methylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-4-methylbenzamide is sourced from PubChem (CID 11619071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).