methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate

C14H19N5O3 — CID 39491200

IUPACmethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C14H19N5O3/c1-9-8-10(2)19-14(15-9)16-12(17-19)13(21)18(3)7-5-6-11(20)22-4/h8H,5-7H2,1-4H3
InChIKeyMBIKXBDIFNQJMB-UHFFFAOYSA-N
MW305.34 g/mol
LogP0.77
Rot. Bonds5

About methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate

methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate (PubChem CID 39491200) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate
PubChem CID39491200
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Namemethyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C14H19N5O3/c1-9-8-10(2)19-14(15-9)16-12(17-19)13(21)18(3)7-5-6-11(20)22-4/h8H,5-7H2,1-4H3
InChIKeyMBIKXBDIFNQJMB-UHFFFAOYSA-N
XLogP0.77
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate (CID 39491200) is methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate?
The InChIKey is MBIKXBDIFNQJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-9-8-10(2)19-14(15-9)16-12(17-19)13(21)18(3)7-5-6-11(20)22-4/h8H,5-7H2,1-4H3.
What are the key properties of methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate?
methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate has a molecular weight of 305.34 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 39491200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).