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

C24H27ClN2O4 — CID 93158181

IUPACethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C)c(C)c2)N(CC)C(=O)N[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H27ClN2O4/c1-5-27-20(14-31-17-12-11-15(3)16(4)13-17)21(23(28)30-6-2)22(26-24(27)29)18-9-7-8-10-19(18)25/h7-13,22H,5-6,14H2,1-4H3,(H,26,29)/t22-/m0/s1
InChIKeyDCEQPBCCMQDFIU-QFIPXVFZSA-N
MW442.94 g/mol
LogP4.94
Rot. Bonds7

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

ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158181) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158181
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Nameethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C)c(C)c2)N(CC)C(=O)N[C@H]1c1ccccc1Cl
InChIInChI=1S/C24H27ClN2O4/c1-5-27-20(14-31-17-12-11-15(3)16(4)13-17)21(23(28)30-6-2)22(26-24(27)29)18-9-7-8-10-19(18)25/h7-13,22H,5-6,14H2,1-4H3,(H,26,29)/t22-/m0/s1
InChIKeyDCEQPBCCMQDFIU-QFIPXVFZSA-N
XLogP4.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5149437
ethyl (6R)-6-(2-chlorophenyl)-3-ethyl-4-[(2-fluorophenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158183
ethyl 4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002943
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822782
ethyl (6S)-6-(2-chlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158201
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615
ethyl (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142238
ethyl (6S)-4-[(2-chlorophenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158350
ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138899
ethyl (6S)-6-(2-chlorophenyl)-3-ethyl-4-[[(3S)-4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625970
ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17442417
ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139023

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93158181) is ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(C)c(C)c2)N(CC)C(=O)N[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DCEQPBCCMQDFIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-5-27-20(14-31-17-12-11-15(3)16(4)13-17)21(23(28)30-6-2)22(26-24(27)29)18-9-7-8-10-19(18)25/h7-13,22H,5-6,14H2,1-4H3,(H,26,29)/t22-/m0/s1.
What are the key properties of ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 442.94 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(2-chlorophenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).