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

C24H33ClN4O4 — CID 42822782

IUPACethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)CC)CC2)N(CC)C(=O)NC1c1ccccc1Cl
InChIInChI=1S/C24H33ClN4O4/c1-4-20(30)28-13-9-12-27(14-15-28)16-19-21(23(31)33-6-3)22(26-24(32)29(19)5-2)17-10-7-8-11-18(17)25/h7-8,10-11,22H,4-6,9,12-16H2,1-3H3,(H,26,32)
InChIKeyUYLIXKNNRDVWTA-UHFFFAOYSA-N
MW477.01 g/mol
LogP3.19
Rot. Bonds7

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

ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822782) has the molecular formula C24H33ClN4O4 and a molecular weight of 477.01 g/mol. Its IUPAC name is ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822782
Molecular FormulaC24H33ClN4O4
Molecular Weight477.01 g/mol
Exact Mass476.22
IUPAC Nameethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)CC)CC2)N(CC)C(=O)NC1c1ccccc1Cl
InChIInChI=1S/C24H33ClN4O4/c1-4-20(30)28-13-9-12-27(14-15-28)16-19-21(23(31)33-6-3)22(26-24(32)29(19)5-2)17-10-7-8-11-18(17)25/h7-8,10-11,22H,4-6,9,12-16H2,1-3H3,(H,26,32)
InChIKeyUYLIXKNNRDVWTA-UHFFFAOYSA-N
XLogP3.19
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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 (6S)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142238
ethyl 3-ethyl-6-(3-methylphenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823093
ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42821689
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821862
ethyl (6R)-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93144139
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
ethyl 3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823069
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5149437
ethyl 6-(2-chlorophenyl)-4-(1,4-diazepan-1-ylmethyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821328
ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138899
ethyl (6R)-6-(2-chlorophenyl)-4-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139781

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42822782) is ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)CC)CC2)N(CC)C(=O)NC1c1ccccc1Cl.
What is the InChIKey of ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UYLIXKNNRDVWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O4/c1-4-20(30)28-13-9-12-27(14-15-28)16-19-21(23(31)33-6-3)22(26-24(32)29(19)5-2)17-10-7-8-11-18(17)25/h7-8,10-11,22H,4-6,9,12-16H2,1-3H3,(H,26,32).
What are the key properties of ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).