N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

C21H19ClN6O2 — CID 53201515

IUPACN-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
SMILESCc1ccc(Nc2ccn3c(=O)n(CC(=O)NCc4ccccc4Cl)nc3n2)cc1
InChIInChI=1S/C21H19ClN6O2/c1-14-6-8-16(9-7-14)24-18-10-11-27-20(25-18)26-28(21(27)30)13-19(29)23-12-15-4-2-3-5-17(15)22/h2-11H,12-13H2,1H3,(H,23,29)(H,24,25,26)
InChIKeyVKPSMNQFEWXHRI-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.91
Rot. Bonds6

About N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (PubChem CID 53201515) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
PubChem CID53201515
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
SMILESCc1ccc(Nc2ccn3c(=O)n(CC(=O)NCc4ccccc4Cl)nc3n2)cc1
InChIInChI=1S/C21H19ClN6O2/c1-14-6-8-16(9-7-14)24-18-10-11-27-20(25-18)26-28(21(27)30)13-19(29)23-12-15-4-2-3-5-17(15)22/h2-11H,12-13H2,1H3,(H,23,29)(H,24,25,26)
InChIKeyVKPSMNQFEWXHRI-UHFFFAOYSA-N
XLogP2.91
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201500
N-[(3-chloro-4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201518
N-[(4-fluorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201513
2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(2-methylphenyl)acetamide
CID 53201485
N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201480
2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-methylphenyl)acetamide
CID 53201524
2-(7-anilino-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 94683438
methyl 2-[7-(4-fluoroanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetate
CID 95921234
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 43445326
N-[(2-chlorophenyl)methyl]-4-[[2-(4-methylphenyl)pyrimidin-4-yl]amino]benzamide
CID 53078243
N-[(2-chlorophenyl)methyl]-2-pyrazol-1-ylacetamide
CID 39724151
N-[(2-chlorophenyl)methyl]-2-[6-(4-methoxyphenyl)-3,5-dioxo-7H-imidazo[5,1-c][1,2,4]triazol-2-yl]acetamide
CID 46948861

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (CID 53201515) is N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is Cc1ccc(Nc2ccn3c(=O)n(CC(=O)NCc4ccccc4Cl)nc3n2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
The InChIKey is VKPSMNQFEWXHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-14-6-8-16(9-7-14)24-18-10-11-27-20(25-18)26-28(21(27)30)13-19(29)23-12-15-4-2-3-5-17(15)22/h2-11H,12-13H2,1H3,(H,23,29)(H,24,25,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide has a molecular weight of 422.88 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53201515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).