ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C29H34Cl2N4O5 — CID 42823417

IUPACethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(OC)cc3)CC2)N(CC)C(=O)NC1c1cccc(Cl)c1Cl
InChIInChI=1S/C29H34Cl2N4O5/c1-4-35-23(18-33-14-7-15-34(17-16-33)27(36)19-10-12-20(39-3)13-11-19)24(28(37)40-5-2)26(32-29(35)38)21-8-6-9-22(30)25(21)31/h6,8-13,26H,4-5,7,14-18H2,1-3H3,(H,32,38)
InChIKeyLQLWAZGAUXMIGP-UHFFFAOYSA-N
MW589.52 g/mol
LogP4.75
Rot. Bonds8

About ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823417) has the molecular formula C29H34Cl2N4O5 and a molecular weight of 589.52 g/mol. Its IUPAC name is ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42823417
Molecular FormulaC29H34Cl2N4O5
Molecular Weight589.52 g/mol
Exact Mass588.19
IUPAC Nameethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(OC)cc3)CC2)N(CC)C(=O)NC1c1cccc(Cl)c1Cl
InChIInChI=1S/C29H34Cl2N4O5/c1-4-35-23(18-33-14-7-15-34(17-16-33)27(36)19-10-12-20(39-3)13-11-19)24(28(37)40-5-2)26(32-29(35)38)21-8-6-9-22(30)25(21)31/h6,8-13,26H,4-5,7,14-18H2,1-3H3,(H,32,38)
InChIKeyLQLWAZGAUXMIGP-UHFFFAOYSA-N
XLogP4.75
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144161
ethyl 3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822855
ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292171
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822826
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 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822782
ethyl (6R)-6-(2,3-dichlorophenyl)-4-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139025
ethyl (6R)-6-(2,3-dichlorophenyl)-3-ethyl-4-(morpholin-4-ylmethyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139023
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46141427
ethyl (6S)-4-[[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98626179
ethyl 3-ethyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822856
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42823417) is ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)c3ccc(OC)cc3)CC2)N(CC)C(=O)NC1c1cccc(Cl)c1Cl.
What is the InChIKey of ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LQLWAZGAUXMIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N4O5/c1-4-35-23(18-33-14-7-15-34(17-16-33)27(36)19-10-12-20(39-3)13-11-19)24(28(37)40-5-2)26(32-29(35)38)21-8-6-9-22(30)25(21)31/h6,8-13,26H,4-5,7,14-18H2,1-3H3,(H,32,38).
What are the key properties of ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 589.52 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).