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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Related Compounds

(1-Ethylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 6465535
(2-Methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4770296
(2-Methylpyrimidin-4-yl)-[4-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 53568140
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 72136181
(1-methyl-1H-pyrazol-5-yl)(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 91631552
[2-[4-(Dimethylamino)-6-methylpyrimidin-2-yl]-2-methylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 110272191
[2-[4-(Dimethylamino)-6-methylpyrimidin-2-yl]-2-methylpyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 118740247
2-cyano-N-(1-methylpyrazol-3-yl)pyrimidine-4-carboxamide
CID 178307003
1-(1-Ethyl-1H-pyrazole-5-carbonyl)-4-(4-ethyl-4H-1,2,4-triazol-3-YL)piperidine
CID 53192538
(1-Ethyl-1H-pyrazol-5-YL)[3-(4-propyl-4H-1,2,4-triazol-3-YL)piperidino]methanone
CID 53192786
2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide
CID 95125325
2-isopropyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrimidine-4-carboxamide
CID 121501441

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).