ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25ClN2O4 — CID 110845262

IUPACethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2ccc(Oc3ccc(Cl)cc3)cc2)NC(=O)N1
InChIInChI=1S/C23H25ClN2O4/c1-3-5-6-19-20(22(27)29-4-2)21(26-23(28)25-19)15-7-11-17(12-8-15)30-18-13-9-16(24)10-14-18/h7-14,21H,3-6H2,1-2H3,(H2,25,26,28)
InChIKeyNWAIQBWOAVOXKJ-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.49
Rot. Bonds8

About ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845262) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845262
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Nameethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OCC)C(c2ccc(Oc3ccc(Cl)cc3)cc2)NC(=O)N1
InChIInChI=1S/C23H25ClN2O4/c1-3-5-6-19-20(22(27)29-4-2)21(26-23(28)25-19)15-7-11-17(12-8-15)30-18-13-9-16(24)10-14-18/h7-14,21H,3-6H2,1-2H3,(H2,25,26,28)
InChIKeyNWAIQBWOAVOXKJ-UHFFFAOYSA-N
XLogP5.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844979
methyl 4-[4-(4-chlorophenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845258
ethyl 6-(aminomethyl)-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71682288
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845606
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl 6-ethyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845643
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-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24577457
ethyl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847083
ethyl 4-[4-(4-chlorophenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845250
ethyl 4-(4-chlorophenyl)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166435990

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845262) is ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2ccc(Oc3ccc(Cl)cc3)cc2)NC(=O)N1.
What is the InChIKey of ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NWAIQBWOAVOXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-3-5-6-19-20(22(27)29-4-2)21(26-23(28)25-19)15-7-11-17(12-8-15)30-18-13-9-16(24)10-14-18/h7-14,21H,3-6H2,1-2H3,(H2,25,26,28).
What are the key properties of ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).