6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate

C23H28N4O6 — CID 3239249

IUPAC6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1)C(C(=O)OC1CCCCC1)=C(C)N2
InChIInChI=1S/C23H28N4O6/c1-13-18(21(28)33-15-8-6-5-7-9-15)19(14-10-11-16(30-2)17(12-14)31-3)27-23(24-13)25-20(26-27)22(29)32-4/h10-12,15,19H,5-9H2,1-4H3,(H,24,25,26)
InChIKeySKDPYMIYKJSZTM-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.25
Rot. Bonds6

About 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate

6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate (PubChem CID 3239249) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate
PubChem CID3239249
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1)C(C(=O)OC1CCCCC1)=C(C)N2
InChIInChI=1S/C23H28N4O6/c1-13-18(21(28)33-15-8-6-5-7-9-15)19(14-10-11-16(30-2)17(12-14)31-3)27-23(24-13)25-20(26-27)22(29)32-4/h10-12,15,19H,5-9H2,1-4H3,(H,24,25,26)
InChIKeySKDPYMIYKJSZTM-UHFFFAOYSA-N
XLogP3.25
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate?
The IUPAC name of 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate (CID 3239249) is 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate.
What is the SMILES notation for 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate?
The canonical SMILES for 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate is COC(=O)c1nc2n(n1)C(c1ccc(OC)c(OC)c1)C(C(=O)OC1CCCCC1)=C(C)N2.
What is the InChIKey of 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate?
The InChIKey is SKDPYMIYKJSZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-13-18(21(28)33-15-8-6-5-7-9-15)19(14-10-11-16(30-2)17(12-14)31-3)27-23(24-13)25-20(26-27)22(29)32-4/h10-12,15,19H,5-9H2,1-4H3,(H,24,25,26).
What are the key properties of 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate?
6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-cyclohexyl 2-O-methyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2,6-dicarboxylate is sourced from PubChem (CID 3239249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).