5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C14H22N6O — CID 66275125

IUPAC5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCNCC1CCCN1c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C14H22N6O/c1-3-6-15-9-11-5-4-7-19(11)12-8-13-17-18-14(21)20(13)10(2)16-12/h8,11,15H,3-7,9H2,1-2H3,(H,18,21)
InChIKeyBTSVYAQFMDQJMK-UHFFFAOYSA-N
MW290.37 g/mol
LogP0.69
Rot. Bonds5

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

5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275125) has the molecular formula C14H22N6O and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275125
Molecular FormulaC14H22N6O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCCNCC1CCCN1c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C14H22N6O/c1-3-6-15-9-11-5-4-7-19(11)12-8-13-17-18-14(21)20(13)10(2)16-12/h8,11,15H,3-7,9H2,1-2H3,(H,18,21)
InChIKeyBTSVYAQFMDQJMK-UHFFFAOYSA-N
XLogP0.69
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 50.69
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-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275125) is 5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCCNCC1CCCN1c1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BTSVYAQFMDQJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O/c1-3-6-15-9-11-5-4-7-19(11)12-8-13-17-18-14(21)20(13)10(2)16-12/h8,11,15H,3-7,9H2,1-2H3,(H,18,21).
What are the key properties of 5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 290.37 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[2-(propylaminomethyl)pyrrolidin-1-yl]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).