5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide

C12H15BrN6O — CID 138053914

IUPAC5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Br)c(C(=O)NCCn2ccnn2)n1
InChIInChI=1S/C12H15BrN6O/c1-8(2)11-15-7-9(13)10(17-11)12(20)14-3-5-19-6-4-16-18-19/h4,6-8H,3,5H2,1-2H3,(H,14,20)
InChIKeyXKQDUWMGHKNGRJ-UHFFFAOYSA-N
MW339.20 g/mol
LogP1.38
Rot. Bonds5

About 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide

5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide (PubChem CID 138053914) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide
PubChem CID138053914
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Br)c(C(=O)NCCn2ccnn2)n1
InChIInChI=1S/C12H15BrN6O/c1-8(2)11-15-7-9(13)10(17-11)12(20)14-3-5-19-6-4-16-18-19/h4,6-8H,3,5H2,1-2H3,(H,14,20)
InChIKeyXKQDUWMGHKNGRJ-UHFFFAOYSA-N
XLogP1.38
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[2-(triazol-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 50981357
2-(2-propan-2-ylimidazol-1-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122560829
5-hydrazinyl-N-[2-(triazol-1-yl)ethyl]pyridine-2-carboxamide
CID 104643051
(2R)-2-amino-4-methyl-N-[2-(triazol-1-yl)ethyl]pentanamide
CID 104903965
4-(methylamino)-N-[2-(triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 113413228
4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 107034780
4-amino-1-ethyl-N-[2-(triazol-1-yl)ethyl]pyrazole-5-carboxamide
CID 113412354
6-oxo-N-[2-(triazol-1-yl)ethyl]-1H-pyridazine-3-carboxamide
CID 113375229
2-amino-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 113413222
3-fluoro-2-(methylamino)-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 105387292
2-(azepan-1-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122557943
6-oxo-N-[2-(triazol-1-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 113375209

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide (CID 138053914) is 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide is CC(C)c1ncc(Br)c(C(=O)NCCn2ccnn2)n1.
What is the InChIKey of 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is XKQDUWMGHKNGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-8(2)11-15-7-9(13)10(17-11)12(20)14-3-5-19-6-4-16-18-19/h4,6-8H,3,5H2,1-2H3,(H,14,20).
What are the key properties of 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide?
5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 339.20 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-propan-2-yl-N-[2-(triazol-1-yl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 138053914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).