7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C10H14F2N6O — CID 107494011

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

7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107494011) has the molecular formula C10H14F2N6O and a molecular weight of 272.26 g/mol. Its IUPAC name is 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

• Compound Name: 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• PubChem CID: 107494011
• Molecular Formula: C10H14F2N6O
• Molecular Weight: 272.26 g/mol
• Exact Mass: 272.12
• IUPAC Name: 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
• SMILES: Cc1nc(N(CCN)CC(F)F)cc2n[nH]c(=O)n12
• InChI: InChI=1S/C10H14F2N6O/c1-6-14-8(17(3-2-13)5-7(11)12)4-9-15-16-10(19)18(6)9/h4,7H,2-3,5,13H2,1H3,(H,16,19)
• InChIKey: ZQXNVKYNQIGTEV-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 92.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	272.26
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The IUPAC name of 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107494011) is 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

What is the SMILES notation for 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The canonical SMILES for 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(CCN)CC(F)F)cc2n[nH]c(=O)n12.

What is the InChIKey of 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

The InChIKey is ZQXNVKYNQIGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N6O/c1-6-14-8(17(3-2-13)5-7(11)12)4-9-15-16-10(19)18(6)9/h4,7H,2-3,5,13H2,1H3,(H,16,19).

What are the key properties of 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?

7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 272.26 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-aminoethyl(2,2-difluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107494011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).