7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H22N6O — CID 66274907

IUPAC7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(C)CCNC(C)(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H22N6O/c1-9-15-10(8-11-16-17-12(20)19(9)11)18(5)7-6-14-13(2,3)4/h8,14H,6-7H2,1-5H3,(H,17,20)
InChIKeyCTBMICHQXDMDML-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.55
Rot. Bonds4

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

7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66274907) has the molecular formula C13H22N6O and a molecular weight of 278.36 g/mol. Its IUPAC name is 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66274907
Molecular FormulaC13H22N6O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Name7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(C)CCNC(C)(C)C)cc2n[nH]c(=O)n12
InChIInChI=1S/C13H22N6O/c1-9-15-10(8-11-16-17-12(20)19(9)11)18(5)7-6-14-13(2,3)4/h8,14H,6-7H2,1-5H3,(H,17,20)
InChIKeyCTBMICHQXDMDML-UHFFFAOYSA-N
XLogP0.55
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66274907) is 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(C)CCNC(C)(C)C)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is CTBMICHQXDMDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O/c1-9-15-10(8-11-16-17-12(20)19(9)11)18(5)7-6-14-13(2,3)4/h8,14H,6-7H2,1-5H3,(H,17,20).
What are the key properties of 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 278.36 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(tert-butylamino)ethyl-methylamino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66274907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).