7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H16N6O2 — CID 79233740

IUPAC7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1noc(C)c1C(C)Nc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C13H16N6O2/c1-6(12-7(2)18-21-8(12)3)14-10-5-11-16-17-13(20)19(11)9(4)15-10/h5-6,14H,1-4H3,(H,17,20)
InChIKeyCJFUJAQIPIUABM-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.50
Rot. Bonds3

About 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 79233740) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID79233740
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1noc(C)c1C(C)Nc1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C13H16N6O2/c1-6(12-7(2)18-21-8(12)3)14-10-5-11-16-17-13(20)19(11)9(4)15-10/h5-6,14H,1-4H3,(H,17,20)
InChIKeyCJFUJAQIPIUABM-UHFFFAOYSA-N
XLogP1.50
TPSA101.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 79233740) is 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1noc(C)c1C(C)Nc1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is CJFUJAQIPIUABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-6(12-7(2)18-21-8(12)3)14-10-5-11-16-17-13(20)19(11)9(4)15-10/h5-6,14H,1-4H3,(H,17,20).
What are the key properties of 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 288.31 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 79233740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).