ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H25ClN2O5 — CID 46002975

IUPACethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C(C)=O)cc2)N(CC)C(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN2O5/c1-4-27-20(14-32-19-11-9-16(10-12-19)15(3)28)21(23(29)31-5-2)22(26-24(27)30)17-7-6-8-18(25)13-17/h6-13,22H,4-5,14H2,1-3H3,(H,26,30)
InChIKeyXIZAOMQNMZUKRZ-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.53
Rot. Bonds8

About ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 46002975) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID46002975
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Nameethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C(C)=O)cc2)N(CC)C(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C24H25ClN2O5/c1-4-27-20(14-32-19-11-9-16(10-12-19)15(3)28)21(23(29)31-5-2)22(26-24(27)30)17-7-6-8-18(25)13-17/h6-13,22H,4-5,14H2,1-3H3,(H,26,30)
InChIKeyXIZAOMQNMZUKRZ-UHFFFAOYSA-N
XLogP4.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158350
ethyl 4-[(4-acetylphenoxy)methyl]-3-ethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 46002896
ethyl 3-ethyl-6-(3-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149361
ethyl (6R)-6-(3-chlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93089020
ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42835362
ethyl 6-(3-chlorophenyl)-3-ethyl-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821788
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98232397
ethyl (6S)-4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]-3-ethyl-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139595
ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46003108
ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158181
ethyl (6R)-4-[[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292121

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 46002975) is ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(C(C)=O)cc2)N(CC)C(=O)NC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XIZAOMQNMZUKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-4-27-20(14-32-19-11-9-16(10-12-19)15(3)28)21(23(29)31-5-2)22(26-24(27)30)17-7-6-8-18(25)13-17/h6-13,22H,4-5,14H2,1-3H3,(H,26,30).
What are the key properties of ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46002975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).