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

C22H22Cl2N2O5 — CID 2960414

IUPACethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N2O5/c1-4-30-21(27)19-12(2)25-22(28)26-20(19)14-9-17(29-3)18(10-16(14)24)31-11-13-7-5-6-8-15(13)23/h5-10,20H,4,11H2,1-3H3,(H2,25,26,28)
InChIKeyKNFVETGXHZPMRV-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.77
Rot. Bonds7

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

ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2960414) has the molecular formula C22H22Cl2N2O5 and a molecular weight of 465.33 g/mol. Its IUPAC name is ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2960414
Molecular FormulaC22H22Cl2N2O5
Molecular Weight465.33 g/mol
Exact Mass464.09
IUPAC Nameethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N2O5/c1-4-30-21(27)19-12(2)25-22(28)26-20(19)14-9-17(29-3)18(10-16(14)24)31-11-13-7-5-6-8-15(13)23/h5-10,20H,4,11H2,1-3H3,(H2,25,26,28)
InChIKeyKNFVETGXHZPMRV-UHFFFAOYSA-N
XLogP4.77
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2960414) is ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)c(OCc2ccccc2Cl)cc1Cl.
What is the InChIKey of ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KNFVETGXHZPMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5/c1-4-30-21(27)19-12(2)25-22(28)26-20(19)14-9-17(29-3)18(10-16(14)24)31-11-13-7-5-6-8-15(13)23/h5-10,20H,4,11H2,1-3H3,(H2,25,26,28).
What are the key properties of ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 465.33 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2960414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).