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

C13H20N6O — CID 66275345

IUPAC7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCNCC1CCCN1c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C13H20N6O/c1-3-14-8-10-5-4-6-18(10)11-7-12-16-17-13(20)19(12)9(2)15-11/h7,10,14H,3-6,8H2,1-2H3,(H,17,20)
InChIKeySMAWLIGWJBZZQF-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.30
Rot. Bonds4

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

7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66275345) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66275345
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCCNCC1CCCN1c1cc2n[nH]c(=O)n2c(C)n1
InChIInChI=1S/C13H20N6O/c1-3-14-8-10-5-4-6-18(10)11-7-12-16-17-13(20)19(12)9(2)15-11/h7,10,14H,3-6,8H2,1-2H3,(H,17,20)
InChIKeySMAWLIGWJBZZQF-UHFFFAOYSA-N
XLogP0.30
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66275345) is 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is CCNCC1CCCN1c1cc2n[nH]c(=O)n2c(C)n1.
What is the InChIKey of 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SMAWLIGWJBZZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-3-14-8-10-5-4-6-18(10)11-7-12-16-17-13(20)19(12)9(2)15-11/h7,10,14H,3-6,8H2,1-2H3,(H,17,20).
What are the key properties of 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 276.34 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(ethylaminomethyl)pyrrolidin-1-yl]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66275345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).