2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide

C16H17N7O — CID 156585293

IUPAC2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide
SMILESCC(C)n1ncnc1NC(=O)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C16H17N7O/c1-11(2)23-16(19-10-20-23)22-14(24)12-8-17-15(18-9-12)21-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,18,21)(H,19,20,22,24)
InChIKeyMBGUXXJSMGVHAT-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.64
Rot. Bonds5

About 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide

2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide (PubChem CID 156585293) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide
PubChem CID156585293
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide
SMILESCC(C)n1ncnc1NC(=O)c1cnc(Nc2ccccc2)nc1
InChIInChI=1S/C16H17N7O/c1-11(2)23-16(19-10-20-23)22-14(24)12-8-17-15(18-9-12)21-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,18,21)(H,19,20,22,24)
InChIKeyMBGUXXJSMGVHAT-UHFFFAOYSA-N
XLogP2.64
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-anilino-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248518
2-anilino-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrimidine-5-carboxamide
CID 72843392
2-anilino-N-(4-bromo-3-methylphenyl)pyrimidine-5-carboxamide
CID 109265249
2-anilino-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 109265275
2-(3-methylanilino)-N-(3-methylphenyl)pyrimidine-5-carboxamide
CID 109265476
2-anilino-N-(2-methoxy-5-methylphenyl)pyrimidine-5-carboxamide
CID 109265216
2-anilino-N-[3-(4-methylpiperazin-1-yl)butyl]pyrimidine-5-carboxamide
CID 74246836
N-(2-cyanophenyl)-2-(4-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109267994
2-(2-fluoroanilino)-N-phenylpyrimidine-5-carboxamide
CID 109265090
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-butan-2-yl-2-(4-phenoxyanilino)pyrimidine-5-carboxamide
CID 109248974
2-(4-acetamidoanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265724

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide (CID 156585293) is 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide is CC(C)n1ncnc1NC(=O)c1cnc(Nc2ccccc2)nc1.
What is the InChIKey of 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide?
The InChIKey is MBGUXXJSMGVHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-11(2)23-16(19-10-20-23)22-14(24)12-8-17-15(18-9-12)21-13-6-4-3-5-7-13/h3-11H,1-2H3,(H,17,18,21)(H,19,20,22,24).
What are the key properties of 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide?
2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-(2-propan-2-yl-1,2,4-triazol-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 156585293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).