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

C21H17Cl2N3O4 — CID 24578184

IUPACethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C#N)cc2Cl)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2N3O4/c1-2-29-20(27)18-16(11-30-17-8-3-12(10-24)9-15(17)23)25-21(28)26-19(18)13-4-6-14(22)7-5-13/h3-9,19H,2,11H2,1H3,(H2,25,26,28)
InChIKeyJSOYIQQZTHVSPX-UHFFFAOYSA-N
MW446.29 g/mol
LogP4.12
Rot. Bonds6

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

ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 24578184) has the molecular formula C21H17Cl2N3O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID24578184
Molecular FormulaC21H17Cl2N3O4
Molecular Weight446.29 g/mol
Exact Mass445.06
IUPAC Nameethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C#N)cc2Cl)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2N3O4/c1-2-29-20(27)18-16(11-30-17-8-3-12(10-24)9-15(17)23)25-21(28)26-19(18)13-4-6-14(22)7-5-13/h3-9,19H,2,11H2,1H3,(H2,25,26,28)
InChIKeyJSOYIQQZTHVSPX-UHFFFAOYSA-N
XLogP4.12
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858995
ethyl 4-(3-chloro-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846020
ethyl (4S)-6-[(4-cyanobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7717042
ethyl 4-(4-chlorophenyl)-6-[(2-nitro-3-pyridinyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577638
ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990
ethyl 4-(4-chlorophenyl)-6-[(3,4-difluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675716
ethyl 6-[(4-carbamoylbenzoyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675565
ethyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847083
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 24578184) is ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(C#N)cc2Cl)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JSOYIQQZTHVSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4/c1-2-29-20(27)18-16(11-30-17-8-3-12(10-24)9-15(17)23)25-21(28)26-19(18)13-4-6-14(22)7-5-13/h3-9,19H,2,11H2,1H3,(H2,25,26,28).
What are the key properties of ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 446.29 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 24578184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).