3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C11H16N6O — CID 137200001

IUPAC3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCc1nc(C)cc(NCc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C11H16N6O/c1-3-4-8-13-7(2)5-9(14-8)12-6-10-15-11(18)17-16-10/h5H,3-4,6H2,1-2H3,(H,12,13,14)(H2,15,16,17,18)
InChIKeyWUMAEGYAPFWZKQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.76
Rot. Bonds5

About 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137200001) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137200001
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCCCc1nc(C)cc(NCc2n[nH]c(=O)[nH]2)n1
InChIInChI=1S/C11H16N6O/c1-3-4-8-13-7(2)5-9(14-8)12-6-10-15-11(18)17-16-10/h5H,3-4,6H2,1-2H3,(H,12,13,14)(H2,15,16,17,18)
InChIKeyWUMAEGYAPFWZKQ-UHFFFAOYSA-N
XLogP0.76
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137200001) is 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CCCc1nc(C)cc(NCc2n[nH]c(=O)[nH]2)n1.
What is the InChIKey of 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WUMAEGYAPFWZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-3-4-8-13-7(2)5-9(14-8)12-6-10-15-11(18)17-16-10/h5H,3-4,6H2,1-2H3,(H,12,13,14)(H2,15,16,17,18).
What are the key properties of 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 248.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-methyl-2-propylpyrimidin-4-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137200001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).