2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C19H19N7O2S — CID 95920845

IUPAC2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cc2nn(CC(=O)Nc3nccs3)c(=O)n2c(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C19H19N7O2S/c1-11-4-5-14(8-12(11)2)22-17-21-13(3)9-15-24-25(19(28)26(15)17)10-16(27)23-18-20-6-7-29-18/h4-9H,10H2,1-3H3,(H,21,22)(H,20,23,27)
InChIKeyKLODJPYLQUUJRS-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.66
Rot. Bonds5

About 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 95920845) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID95920845
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCc1cc2nn(CC(=O)Nc3nccs3)c(=O)n2c(Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C19H19N7O2S/c1-11-4-5-14(8-12(11)2)22-17-21-13(3)9-15-24-25(19(28)26(15)17)10-16(27)23-18-20-6-7-29-18/h4-9H,10H2,1-3H3,(H,21,22)(H,20,23,27)
InChIKeyKLODJPYLQUUJRS-UHFFFAOYSA-N
XLogP2.66
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-chlorophenyl)-2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201331
2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3-methoxyphenyl)acetamide
CID 53201327
2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 95920861
N-(3,5-difluorophenyl)-2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201350
2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide
CID 53201254
2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(2-fluorophenyl)acetamide
CID 53201281
2-[5-(3-fluoro-4-methylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53201351
N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201275
2-(2,5-dimethylpyrrol-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 110688880
N-benzyl-N-ethyl-2-[5-(4-fluoroanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 95920712
N-(3,4-dimethylphenyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248087
2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53156606

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 95920845) is 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is Cc1cc2nn(CC(=O)Nc3nccs3)c(=O)n2c(Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is KLODJPYLQUUJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-11-4-5-14(8-12(11)2)22-17-21-13(3)9-15-24-25(19(28)26(15)17)10-16(27)23-18-20-6-7-29-18/h4-9H,10H2,1-3H3,(H,21,22)(H,20,23,27).
What are the key properties of 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 409.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylanilino)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 95920845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).