7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H19N5O2 — CID 66283565

IUPAC7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCC(Nc1cc2n[nH]c(=O)n2c(C)n1)C(C)C
InChIInChI=1S/C12H19N5O2/c1-7(2)9(6-19-4)14-10-5-11-15-16-12(18)17(11)8(3)13-10/h5,7,9,14H,6H2,1-4H3,(H,16,18)
InChIKeyBPHQYYVFNLNCBK-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.81
Rot. Bonds5

About 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283565) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283565
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCC(Nc1cc2n[nH]c(=O)n2c(C)n1)C(C)C
InChIInChI=1S/C12H19N5O2/c1-7(2)9(6-19-4)14-10-5-11-15-16-12(18)17(11)8(3)13-10/h5,7,9,14H,6H2,1-4H3,(H,16,18)
InChIKeyBPHQYYVFNLNCBK-UHFFFAOYSA-N
XLogP0.81
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283565) is 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COCC(Nc1cc2n[nH]c(=O)n2c(C)n1)C(C)C.
What is the InChIKey of 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BPHQYYVFNLNCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-7(2)9(6-19-4)14-10-5-11-15-16-12(18)17(11)8(3)13-10/h5,7,9,14H,6H2,1-4H3,(H,16,18).
What are the key properties of 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 265.32 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methoxy-3-methylbutan-2-yl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).