5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one

C9H11BrN6O — CID 136975262

IUPAC5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Br)c1nncn1C
InChIInChI=1S/C9H11BrN6O/c1-5(8-15-13-4-16(8)2)14-7-6(10)9(17)12-3-11-7/h3-5H,1-2H3,(H2,11,12,14,17)
InChIKeyGXQWVKGNEKQEAA-UHFFFAOYSA-N
MW299.13 g/mol
LogP0.83
Rot. Bonds3

About 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one

5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136975262) has the molecular formula C9H11BrN6O and a molecular weight of 299.13 g/mol. Its IUPAC name is 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136975262
Molecular FormulaC9H11BrN6O
Molecular Weight299.13 g/mol
Exact Mass298.02
IUPAC Name5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one
SMILESCC(Nc1nc[nH]c(=O)c1Br)c1nncn1C
InChIInChI=1S/C9H11BrN6O/c1-5(8-15-13-4-16(8)2)14-7-6(10)9(17)12-3-11-7/h3-5H,1-2H3,(H2,11,12,14,17)
InChIKeyGXQWVKGNEKQEAA-UHFFFAOYSA-N
XLogP0.83
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-(propan-2-ylamino)-1H-pyrimidin-6-one
CID 136955885
5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974331
5-bromo-4-(3-methylbutan-2-ylamino)-1H-pyrimidin-6-one
CID 136955873
6-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-7H-purine-2,6-diamine
CID 104623322
methyl 2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956087
5-bromo-4-[1-(2-chlorophenyl)ethylamino]-1H-pyrimidin-6-one
CID 136974899
5-bromo-4-(4-bromopentan-2-ylamino)-1H-pyrimidin-6-one
CID 136972073
5-bromo-4-(4-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956853
5-bromo-4-(2-chloropentan-3-ylamino)-1H-pyrimidin-6-one
CID 137267563
5-bromo-4-[(1-chloro-4-methylpentan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971890
6-chloro-5-methyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
CID 55230468
3-fluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridin-2-amine
CID 62733798

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one (CID 136975262) is 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one is CC(Nc1nc[nH]c(=O)c1Br)c1nncn1C.
What is the InChIKey of 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is GXQWVKGNEKQEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6O/c1-5(8-15-13-4-16(8)2)14-7-6(10)9(17)12-3-11-7/h3-5H,1-2H3,(H2,11,12,14,17).
What are the key properties of 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one?
5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 299.13 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136975262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).