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

C11H16N6O — CID 66275356

IUPAC7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCN)C2CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H16N6O/c1-7-13-9(16(5-4-12)8-2-3-8)6-10-14-15-11(18)17(7)10/h6,8H,2-5,12H2,1H3,(H,15,18)
InChIKeyVXGRRNCPKFIGEX-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.35
Rot. Bonds4

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

7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275356) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275356
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCN)C2CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H16N6O/c1-7-13-9(16(5-4-12)8-2-3-8)6-10-14-15-11(18)17(7)10/h6,8H,2-5,12H2,1H3,(H,15,18)
InChIKeyVXGRRNCPKFIGEX-UHFFFAOYSA-N
XLogP-0.35
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275356) is 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(CCN)C2CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VXGRRNCPKFIGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-7-13-9(16(5-4-12)8-2-3-8)6-10-14-15-11(18)17(7)10/h6,8H,2-5,12H2,1H3,(H,15,18).
What are the key properties of 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 248.29 g/mol, XLogP of -0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-aminoethyl(cyclopropyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).