methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C28H24Cl2N4O4 — CID 137066721

IUPACmethyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(c3ccccc3)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H24Cl2N4O4/c1-3-37-23-14-19(10-12-22(23)38-15-17-9-11-20(29)21(30)13-17)26-24(27(35)36-2)25(18-7-5-4-6-8-18)33-28-31-16-32-34(26)28/h4-14,16,26H,3,15H2,1-2H3,(H,31,32,33)/t26-/m1/s1
InChIKeyCXZWSDHNAQWTTN-AREMUKBSSA-N
MW551.43 g/mol
LogP6.16
Rot. Bonds8

About methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137066721) has the molecular formula C28H24Cl2N4O4 and a molecular weight of 551.43 g/mol. Its IUPAC name is methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137066721
Molecular FormulaC28H24Cl2N4O4
Molecular Weight551.43 g/mol
Exact Mass550.12
IUPAC Namemethyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(c3ccccc3)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H24Cl2N4O4/c1-3-37-23-14-19(10-12-22(23)38-15-17-9-11-20(29)21(30)13-17)26-24(27(35)36-2)25(18-7-5-4-6-8-18)33-28-31-16-32-34(26)28/h4-14,16,26H,3,15H2,1-2H3,(H,31,32,33)/t26-/m1/s1
InChIKeyCXZWSDHNAQWTTN-AREMUKBSSA-N
XLogP6.16
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (7R)-5-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118230
ethyl 7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4284560
methyl (7R)-7-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137118266
methyl 7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5061563
ethyl 7-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3160691
methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825415
7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643640
N-(4-chlorophenyl)-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578787
7-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643618
methyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1187717
N-benzyl-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578789
ethyl (7R)-7-(4-ethylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1258845

Frequently Asked Questions

What is the IUPAC name of methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 137066721) is methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc([C@@H]2C(C(=O)OC)=C(c3ccccc3)Nc3ncnn32)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is CXZWSDHNAQWTTN-AREMUKBSSA-N. The full InChI is InChI=1S/C28H24Cl2N4O4/c1-3-37-23-14-19(10-12-22(23)38-15-17-9-11-20(29)21(30)13-17)26-24(27(35)36-2)25(18-7-5-4-6-8-18)33-28-31-16-32-34(26)28/h4-14,16,26H,3,15H2,1-2H3,(H,31,32,33)/t26-/m1/s1.
What are the key properties of methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 551.43 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R)-7-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137066721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).