N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide

C13H15N7O — CID 178028191

IUPACN-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide
SMILESCC(C)c1ncnn1-c1cc(C(=O)N(C)CC#N)ncn1
InChIInChI=1S/C13H15N7O/c1-9(2)12-17-8-18-20(12)11-6-10(15-7-16-11)13(21)19(3)5-4-14/h6-9H,5H2,1-3H3
InChIKeyFXQIWEGMEGIVBH-UHFFFAOYSA-N
MW285.31 g/mol
LogP0.78
Rot. Bonds4

About N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide

N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide (PubChem CID 178028191) has the molecular formula C13H15N7O and a molecular weight of 285.31 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide
PubChem CID178028191
Molecular FormulaC13H15N7O
Molecular Weight285.31 g/mol
Exact Mass285.13
IUPAC NameN-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide
SMILESCC(C)c1ncnn1-c1cc(C(=O)N(C)CC#N)ncn1
InChIInChI=1S/C13H15N7O/c1-9(2)12-17-8-18-20(12)11-6-10(15-7-16-11)13(21)19(3)5-4-14/h6-9H,5H2,1-3H3
InChIKeyFXQIWEGMEGIVBH-UHFFFAOYSA-N
XLogP0.78
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide (CID 178028191) is N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide is CC(C)c1ncnn1-c1cc(C(=O)N(C)CC#N)ncn1.
What is the InChIKey of N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide?
The InChIKey is FXQIWEGMEGIVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O/c1-9(2)12-17-8-18-20(12)11-6-10(15-7-16-11)13(21)19(3)5-4-14/h6-9H,5H2,1-3H3.
What are the key properties of N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide?
N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide has a molecular weight of 285.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-6-(5-propan-2-yl-1,2,4-triazol-1-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 178028191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).