2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide

C15H22N6O — CID 95125325

IUPAC2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC(C)C)c2ncnn2C)nc(C)n1
InChIInChI=1S/C15H22N6O/c1-9(2)6-12(14-16-8-17-21(14)5)20-15(22)13-7-10(3)18-11(4)19-13/h7-9,12H,6H2,1-5H3,(H,20,22)/t12-/m0/s1
InChIKeyJQAFGRKECLYUML-LBPRGKRZSA-N
MW302.38 g/mol
LogP1.74
Rot. Bonds5

About 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide

2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide (PubChem CID 95125325) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide
PubChem CID95125325
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N[C@@H](CC(C)C)c2ncnn2C)nc(C)n1
InChIInChI=1S/C15H22N6O/c1-9(2)6-12(14-16-8-17-21(14)5)20-15(22)13-7-10(3)18-11(4)19-13/h7-9,12H,6H2,1-5H3,(H,20,22)/t12-/m0/s1
InChIKeyJQAFGRKECLYUML-LBPRGKRZSA-N
XLogP1.74
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide (CID 95125325) is 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide is Cc1cc(C(=O)N[C@@H](CC(C)C)c2ncnn2C)nc(C)n1.
What is the InChIKey of 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide?
The InChIKey is JQAFGRKECLYUML-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N6O/c1-9(2)6-12(14-16-8-17-21(14)5)20-15(22)13-7-10(3)18-11(4)19-13/h7-9,12H,6H2,1-5H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide?
2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 95125325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).