ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H20ClFN2O4 — CID 2938499

IUPACethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H20ClFN2O4/c1-3-28-20(26)18-12(2)24-21(27)25-19(18)13-7-4-5-10-17(13)29-11-14-15(22)8-6-9-16(14)23/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27)
InChIKeyKOGCYSSODOUEBN-UHFFFAOYSA-N
MW418.85 g/mol
LogP4.25
Rot. Bonds6

About ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2938499) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2938499
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Nameethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H20ClFN2O4/c1-3-28-20(26)18-12(2)24-21(27)25-19(18)13-7-4-5-10-17(13)29-11-14-15(22)8-6-9-16(14)23/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27)
InChIKeyKOGCYSSODOUEBN-UHFFFAOYSA-N
XLogP4.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2938499) is ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCc1c(F)cccc1Cl.
What is the InChIKey of ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KOGCYSSODOUEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-3-28-20(26)18-12(2)24-21(27)25-19(18)13-7-4-5-10-17(13)29-11-14-15(22)8-6-9-16(14)23/h4-10,19H,3,11H2,1-2H3,(H2,24,25,27).
What are the key properties of ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 418.85 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2938499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).