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

C21H19ClN6O3 — CID 53201229

IUPAC2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1nc2cc(C)nc(Nc3ccccc3)n2c1=O
InChIInChI=1S/C21H19ClN6O3/c1-13-10-18-26-27(12-19(29)25-16-11-14(22)8-9-17(16)31-2)21(30)28(18)20(23-13)24-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyNVSRWUIKAPCQBU-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.24
Rot. Bonds6

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

2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 53201229) has the molecular formula C21H19ClN6O3 and a molecular weight of 438.88 g/mol. Its IUPAC name is 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID53201229
Molecular FormulaC21H19ClN6O3
Molecular Weight438.88 g/mol
Exact Mass438.12
IUPAC Name2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1nc2cc(C)nc(Nc3ccccc3)n2c1=O
InChIInChI=1S/C21H19ClN6O3/c1-13-10-18-26-27(12-19(29)25-16-11-14(22)8-9-17(16)31-2)21(30)28(18)20(23-13)24-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24)(H,25,29)
InChIKeyNVSRWUIKAPCQBU-UHFFFAOYSA-N
XLogP3.24
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide (CID 53201229) is 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)Cn1nc2cc(C)nc(Nc3ccccc3)n2c1=O.
What is the InChIKey of 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is NVSRWUIKAPCQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O3/c1-13-10-18-26-27(12-19(29)25-16-11-14(22)8-9-17(16)31-2)21(30)28(18)20(23-13)24-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,23,24)(H,25,29).
What are the key properties of 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 438.88 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-anilino-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 53201229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).