butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C12H16N4O2 — CID 590667

IUPACbutyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C12H16N4O2/c1-4-5-6-18-11(17)10-14-12-13-8(2)7-9(3)16(12)15-10/h7H,4-6H2,1-3H3
InChIKeyGVQRHULQKUIXMZ-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.70
Rot. Bonds4

About butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 590667) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID590667
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Namebutyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nc2nc(C)cc(C)n2n1
InChIInChI=1S/C12H16N4O2/c1-4-5-6-18-11(17)10-14-12-13-8(2)7-9(3)16(12)15-10/h7H,4-6H2,1-3H3
InChIKeyGVQRHULQKUIXMZ-UHFFFAOYSA-N
XLogP1.70
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
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 butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 590667) is butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCCCOC(=O)c1nc2nc(C)cc(C)n2n1.
What is the InChIKey of butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is GVQRHULQKUIXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-4-5-6-18-11(17)10-14-12-13-8(2)7-9(3)16(12)15-10/h7H,4-6H2,1-3H3.
What are the key properties of butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 248.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 590667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).