7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C19H17N5OS2 — CID 2085823

IUPAC7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nnc(Nc4ccccc4C)s3)cc(=O)n2c1
InChIInChI=1S/C19H17N5OS2/c1-12-7-8-16-20-14(9-17(25)24(16)10-12)11-26-19-23-22-18(27-19)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyQJCXROLXWJARNR-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.20
Rot. Bonds5

About 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 2085823) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID2085823
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CSc3nnc(Nc4ccccc4C)s3)cc(=O)n2c1
InChIInChI=1S/C19H17N5OS2/c1-12-7-8-16-20-14(9-17(25)24(16)10-12)11-26-19-23-22-18(27-19)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,21,22)
InChIKeyQJCXROLXWJARNR-UHFFFAOYSA-N
XLogP4.20
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

3-{5-[({7-Methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-[3-(trifluoromethyl)phenyl]urea
CID 50802201
N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 3418404
7-[[[5-(2,4-Dimethylanilino)-1,3,4-thiadiazol-2-yl]thio]methyl]-5-thiazolo[3,2-a]pyrimidinone
CID 2083638
2-[[5-(2-Fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 2087766
7-[[5-(2-Methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2419749
7-[[5-(4-Ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2581531
2-[[2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2581900
N-(2-((2-Ethylphenyl)amino)-2-oxoethyl)-N-methyl-2-((5-(m-tolylamino)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 15945270
3-{5-[({7-Chloro-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-(4-fluorophenyl)urea
CID 50802118
1-(2,5-Dimethylphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802181
3-{5-[({7-Chloro-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}-1-(3-fluoro-4-methylphenyl)urea
CID 50802187
1-(2-Chloro-4-methylphenyl)-3-{5-[({9-methyl-4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)sulfanyl]-1,3,4-thiadiazol-2-YL}urea
CID 50802197

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 2085823) is 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CSc3nnc(Nc4ccccc4C)s3)cc(=O)n2c1.
What is the InChIKey of 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QJCXROLXWJARNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-12-7-8-16-20-14(9-17(25)24(16)10-12)11-26-19-23-22-18(27-19)21-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,21,22).
What are the key properties of 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 395.51 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 2085823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).