methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C25H27N5O5 — CID 135458475

IUPACmethyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIInChI=1S/C25H27N5O5/c1-13-7-9-18(14(2)11-13)27-23(31)20-15(3)26-25-28-22(24(32)35-6)29-30(25)21(20)17-12-16(33-4)8-10-19(17)34-5/h7-12,21H,1-6H3,(H,27,31)(H,26,28,29)
InChIKeyMZQQHWWKBOEXSH-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.63
Rot. Bonds6

About methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 135458475) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID135458475
Molecular FormulaC25H27N5O5
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Namemethyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2
InChIInChI=1S/C25H27N5O5/c1-13-7-9-18(14(2)11-13)27-23(31)20-15(3)26-25-28-22(24(32)35-6)29-30(25)21(20)17-12-16(33-4)8-10-19(17)34-5/h7-12,21H,1-6H3,(H,27,31)(H,26,28,29)
InChIKeyMZQQHWWKBOEXSH-UHFFFAOYSA-N
XLogP3.63
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 135458475) is methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1nc2n(n1)C(c1cc(OC)ccc1OC)C(C(=O)Nc1ccc(C)cc1C)=C(C)N2.
What is the InChIKey of methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is MZQQHWWKBOEXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5/c1-13-7-9-18(14(2)11-13)27-23(31)20-15(3)26-25-28-22(24(32)35-6)29-30(25)21(20)17-12-16(33-4)8-10-19(17)34-5/h7-12,21H,1-6H3,(H,27,31)(H,26,28,29).
What are the key properties of methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 477.52 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2,5-dimethoxyphenyl)-6-[(2,4-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 135458475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).