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

C23H31ClN4O5 — CID 42821807

IUPACethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)COC)CC2)N(C)C(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C23H31ClN4O5/c1-4-33-22(30)20-18(14-27-9-6-10-28(12-11-27)19(29)15-32-3)26(2)23(31)25-21(20)16-7-5-8-17(24)13-16/h5,7-8,13,21H,4,6,9-12,14-15H2,1-3H3,(H,25,31)
InChIKeyCKEUDXZWAMDNSW-UHFFFAOYSA-N
MW478.98 g/mol
LogP2.03
Rot. Bonds7

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

ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821807) has the molecular formula C23H31ClN4O5 and a molecular weight of 478.98 g/mol. Its IUPAC name is ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821807
Molecular FormulaC23H31ClN4O5
Molecular Weight478.98 g/mol
Exact Mass478.20
IUPAC Nameethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)COC)CC2)N(C)C(=O)NC1c1cccc(Cl)c1
InChIInChI=1S/C23H31ClN4O5/c1-4-33-22(30)20-18(14-27-9-6-10-28(12-11-27)19(29)15-32-3)26(2)23(31)25-21(20)16-7-5-8-17(24)13-16/h5,7-8,13,21H,4,6,9-12,14-15H2,1-3H3,(H,25,31)
InChIKeyCKEUDXZWAMDNSW-UHFFFAOYSA-N
XLogP2.03
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822748
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822446
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822445
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140229
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822062
ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139897
ethyl 6-(3-chlorophenyl)-3-methyl-4-[[3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821795
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
ethyl (6S)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139627
ethyl (6R)-6-(3-fluorophenyl)-4-[[(3R)-4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140276
ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822426
ethyl 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821674

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821807) is ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)COC)CC2)N(C)C(=O)NC1c1cccc(Cl)c1.
What is the InChIKey of ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CKEUDXZWAMDNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O5/c1-4-33-22(30)20-18(14-27-9-6-10-28(12-11-27)19(29)15-32-3)26(2)23(31)25-21(20)16-7-5-8-17(24)13-16/h5,7-8,13,21H,4,6,9-12,14-15H2,1-3H3,(H,25,31).
What are the key properties of ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 478.98 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-chlorophenyl)-4-[[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).