ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

C21H19ClN2O4 — CID 122369282

IUPACethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Oc2ccc(Cl)cc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H19ClN2O4/c1-4-27-20(25)18-13(2)23-21(28-17-11-7-15(22)8-12-17)24-19(18)14-5-9-16(26-3)10-6-14/h5-12H,4H2,1-3H3
InChIKeyKJOQPGDVPRZLAH-UHFFFAOYSA-N
MW398.85 g/mol
LogP5.08
Rot. Bonds6

About ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 122369282) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID122369282
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Nameethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Oc2ccc(Cl)cc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H19ClN2O4/c1-4-27-20(25)18-13(2)23-21(28-17-11-7-15(22)8-12-17)24-19(18)14-5-9-16(26-3)10-6-14/h5-12H,4H2,1-3H3
InChIKeyKJOQPGDVPRZLAH-UHFFFAOYSA-N
XLogP5.08
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.85
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-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

diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 2-butyl-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 139241108
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
ethyl 2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-methylpyrimidine-5-carboxylate
CID 54851650
ethyl 4-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 132531249
ethyl 2-(2-fluoroanilino)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122401117
ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 122369285
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
2-amino-4-(4-methoxyphenyl)-N,6-dimethylpyrimidine-5-carboxamide
CID 54853982
ethyl 2-amino-4-methyl-6-[4-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylate
CID 54851374
ethyl 5,6-bis(4-chlorophenyl)-3-(hydroxymethyl)pyrazine-2-carboxylate
CID 69142158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate (CID 122369282) is ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Oc2ccc(Cl)cc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is KJOQPGDVPRZLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-4-27-20(25)18-13(2)23-21(28-17-11-7-15(22)8-12-17)24-19(18)14-5-9-16(26-3)10-6-14/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 122369282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).