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

C23H24N4O4 — CID 4891634

IUPACethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(C)nn2C1c1ccc(OC)cc1OC
InChIInChI=1S/C23H24N4O4/c1-5-31-22(28)19-20(15-9-7-6-8-10-15)25-23-24-14(2)26-27(23)21(19)17-12-11-16(29-3)13-18(17)30-4/h6-13,21H,5H2,1-4H3,(H,24,25,26)
InChIKeyHMBSTPIKJTWPEA-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.59
Rot. Bonds6

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

ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 4891634) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID4891634
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Nameethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(C)nn2C1c1ccc(OC)cc1OC
InChIInChI=1S/C23H24N4O4/c1-5-31-22(28)19-20(15-9-7-6-8-10-15)25-23-24-14(2)26-27(23)21(19)17-12-11-16(29-3)13-18(17)30-4/h6-13,21H,5H2,1-4H3,(H,24,25,26)
InChIKeyHMBSTPIKJTWPEA-UHFFFAOYSA-N
XLogP3.59
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (7R)-7-(2,5-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 1162476
ethyl 7-(2,4-dimethoxyphenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135610371
ethyl (4R)-4-(2-methoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888594
ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135548923
propyl 2-[(2-chlorophenyl)methylsulfanyl]-7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135663101
ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675
ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2111980
(6R,9R)-9-(2,4-dimethoxyphenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904495
ethyl (4R)-2-(4-methoxyphenyl)-4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888660
7-(2,4-dimethoxyphenyl)-5-methyl-2-(4-methylphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135575534
ethyl (4S)-4-(3,4-dimethoxyphenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888605
7-(2-ethoxyphenyl)-2-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135739966

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 4891634) is ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(C)nn2C1c1ccc(OC)cc1OC.
What is the InChIKey of ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is HMBSTPIKJTWPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-5-31-22(28)19-20(15-9-7-6-8-10-15)25-23-24-14(2)26-27(23)21(19)17-12-11-16(29-3)13-18(17)30-4/h6-13,21H,5H2,1-4H3,(H,24,25,26).
What are the key properties of ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,4-dimethoxyphenyl)-2-methyl-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4891634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).