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

C13H22N6O — CID 66275124

IUPAC5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(C)CCNCC(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H22N6O/c1-9(2)8-14-5-6-18(4)11-7-12-16-17-13(20)19(12)10(3)15-11/h7,9,14H,5-6,8H2,1-4H3,(H,17,20)
InChIKeyRAXPVQVLBOCVRB-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.41
Rot. Bonds6

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

5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275124) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275124
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(C)CCNCC(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H22N6O/c1-9(2)8-14-5-6-18(4)11-7-12-16-17-13(20)19(12)10(3)15-11/h7,9,14H,5-6,8H2,1-4H3,(H,17,20)
InChIKeyRAXPVQVLBOCVRB-UHFFFAOYSA-N
XLogP0.41
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275124) is 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(C)CCNCC(C)C)cc2n[nH]c(=O)n12.
What is the InChIKey of 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RAXPVQVLBOCVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-9(2)8-14-5-6-18(4)11-7-12-16-17-13(20)19(12)10(3)15-11/h7,9,14H,5-6,8H2,1-4H3,(H,17,20).
What are the key properties of 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 278.36 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[methyl-[2-(2-methylpropylamino)ethyl]amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).