ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate

C20H16ClFN2O4 — CID 11856692

IUPACethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)c(OC)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C20H16ClFN2O4/c1-3-27-20(25)13-11-23-18(12-8-9-15(22)17(10-12)26-2)24-19(13)28-16-7-5-4-6-14(16)21/h4-11H,3H2,1-2H3
InChIKeyFCISLJXHELNYAL-UHFFFAOYSA-N
MW402.81 g/mol
LogP4.91
Rot. Bonds6

About ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate

ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate (PubChem CID 11856692) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
PubChem CID11856692
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Nameethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)c(OC)c2)nc1Oc1ccccc1Cl
InChIInChI=1S/C20H16ClFN2O4/c1-3-27-20(25)13-11-23-18(12-8-9-15(22)17(10-12)26-2)24-19(13)28-16-7-5-4-6-14(16)21/h4-11H,3H2,1-2H3
InChIKeyFCISLJXHELNYAL-UHFFFAOYSA-N
XLogP4.91
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
4-(2-chlorophenoxy)-2-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid
CID 11856159
ethyl 4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidine-5-carboxylate
CID 69318080
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
ethyl 4-chloro-7-fluoro-6-methoxyquinoline-3-carboxylate
CID 22136427
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
4-ethyl-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-amine
CID 114207171
ethyl 4-(diethylamino)-2-(2-methoxyphenyl)pyrimidine-5-carboxylate
CID 59517774
ethyl 2-(3-chlorophenyl)-4-propan-2-ylpyrimidine-5-carboxylate
CID 102973010
O-ethyl 4-(2-chlorophenoxy)-2-methylpyrimidine-5-carbothioate
CID 141073188
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate (CID 11856692) is ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(F)c(OC)c2)nc1Oc1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate?
The InChIKey is FCISLJXHELNYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-3-27-20(25)13-11-23-18(12-8-9-15(22)17(10-12)26-2)24-19(13)28-16-7-5-4-6-14(16)21/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate?
ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate has a molecular weight of 402.81 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 11856692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).