methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate

C18H18N10O6 — CID 157323534

IUPACmethyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)n2nnc(C(N)=O)c2n1.COC(=O)c1cc(C)nc2c(C(N)=O)nnn12
InChIInChI=1S/2C9H9N5O3/c1-4-3-5(9(16)17-2)11-8-6(7(10)15)12-13-14(4)8;1-4-3-5(9(16)17-2)14-8(11-4)6(7(10)15)12-13-14/h2*3H,1-2H3,(H2,10,15)
InChIKeyBELJYSVLWXIEMW-UHFFFAOYSA-N
MW470.41 g/mol
LogP-1.36
Rot. Bonds4

About methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 157323534) has the molecular formula C18H18N10O6 and a molecular weight of 470.41 g/mol. Its IUPAC name is methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID157323534
Molecular FormulaC18H18N10O6
Molecular Weight470.41 g/mol
Exact Mass470.14
IUPAC Namemethyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)n2nnc(C(N)=O)c2n1.COC(=O)c1cc(C)nc2c(C(N)=O)nnn12
InChIInChI=1S/2C9H9N5O3/c1-4-3-5(9(16)17-2)11-8-6(7(10)15)12-13-14(4)8;1-4-3-5(9(16)17-2)14-8(11-4)6(7(10)15)12-13-14/h2*3H,1-2H3,(H2,10,15)
InChIKeyBELJYSVLWXIEMW-UHFFFAOYSA-N
XLogP-1.36
TPSA224.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate (CID 157323534) is methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C)n2nnc(C(N)=O)c2n1.COC(=O)c1cc(C)nc2c(C(N)=O)nnn12.
What is the InChIKey of methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is BELJYSVLWXIEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H9N5O3/c1-4-3-5(9(16)17-2)11-8-6(7(10)15)12-13-14(4)8;1-4-3-5(9(16)17-2)14-8(11-4)6(7(10)15)12-13-14/h2*3H,1-2H3,(H2,10,15).
What are the key properties of methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 470.41 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-carbamoyl-5-methyltriazolo[1,5-a]pyrimidine-7-carboxylate;methyl 3-carbamoyl-7-methyltriazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 157323534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).