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

C14H12ClFN2O3 — CID 59777590

IUPACethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)c(OC)c2)nc1Cl
InChIInChI=1S/C14H12ClFN2O3/c1-3-21-14(19)9-7-17-13(18-12(9)15)8-4-5-10(16)11(6-8)20-2/h4-7H,3H2,1-2H3
InChIKeyPWFBTWCNQPXUSO-UHFFFAOYSA-N
MW310.71 g/mol
LogP3.12
Rot. Bonds4

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

ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate (PubChem CID 59777590) has the molecular formula C14H12ClFN2O3 and a molecular weight of 310.71 g/mol. Its IUPAC name is ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
PubChem CID59777590
Molecular FormulaC14H12ClFN2O3
Molecular Weight310.71 g/mol
Exact Mass310.05
IUPAC Nameethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)c(OC)c2)nc1Cl
InChIInChI=1S/C14H12ClFN2O3/c1-3-21-14(19)9-7-17-13(18-12(9)15)8-4-5-10(16)11(6-8)20-2/h4-7H,3H2,1-2H3
InChIKeyPWFBTWCNQPXUSO-UHFFFAOYSA-N
XLogP3.12
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.71
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-chlorophenoxy)-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 11856692
ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
methyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
CID 82169038
ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781
ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
CID 15564026
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 114213771
ethyl 4-chloro-7-fluoro-6-methoxyquinoline-3-carboxylate
CID 22136427
4-ethyl-2-(4-fluoro-3-methoxyphenyl)pyrimidin-5-amine
CID 114207171
5-bromo-2-(4-fluoro-3-methoxyphenyl)pyrimidin-4-amine
CID 107922895
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875
methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate (CID 59777590) is ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(F)c(OC)c2)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate?
The InChIKey is PWFBTWCNQPXUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3/c1-3-21-14(19)9-7-17-13(18-12(9)15)8-4-5-10(16)11(6-8)20-2/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate?
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate has a molecular weight of 310.71 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 59777590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).