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

C23H22Cl2N4O4 — CID 135825415

IUPACmethyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-4-32-19-9-14(6-8-18(19)33-11-15-5-7-16(24)10-17(15)25)21-20(22(30)31-3)13(2)28-23-26-12-27-29(21)23/h5-10,12,21H,4,11H2,1-3H3,(H,26,27,28)
InChIKeyWNBBHOCSYVURKX-UHFFFAOYSA-N
MW489.36 g/mol
LogP5.02
Rot. Bonds7

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

methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135825415) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135825415
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Namemethyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-4-32-19-9-14(6-8-18(19)33-11-15-5-7-16(24)10-17(15)25)21-20(22(30)31-3)13(2)28-23-26-12-27-29(21)23/h5-10,12,21H,4,11H2,1-3H3,(H,26,27,28)
InChIKeyWNBBHOCSYVURKX-UHFFFAOYSA-N
XLogP5.02
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-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 7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5061563
7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643642
ethyl (7S)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-propyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137140805
(7R)-7-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800095
7-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662511
ethyl 7-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825978
methyl 7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3281986
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
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
butyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805759
propan-2-yl 7-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825435
2-methoxyethyl (7S)-7-(3-chloro-4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135659808

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of 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) is methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WNBBHOCSYVURKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-4-32-19-9-14(6-8-18(19)33-11-15-5-7-16(24)10-17(15)25)21-20(22(30)31-3)13(2)28-23-26-12-27-29(21)23/h5-10,12,21H,4,11H2,1-3H3,(H,26,27,28).
What are the key properties of methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 489.36 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135825415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).