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

C26H38N4O5 — CID 42822426

IUPACethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C26H38N4O5/c1-6-35-25(32)23-21(17-29-12-7-13-30(15-14-29)22(31)16-18(2)3)28(4)26(33)27-24(23)19-8-10-20(34-5)11-9-19/h8-11,18,24H,6-7,12-17H2,1-5H3,(H,27,33)
InChIKeyAMDPTQSYAVHWGB-UHFFFAOYSA-N
MW486.61 g/mol
LogP2.79
Rot. Bonds8

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

ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822426) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822426
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Nameethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)NC1c1ccc(OC)cc1
InChIInChI=1S/C26H38N4O5/c1-6-35-25(32)23-21(17-29-12-7-13-30(15-14-29)22(31)16-18(2)3)28(4)26(33)27-24(23)19-8-10-20(34-5)11-9-19/h8-11,18,24H,6-7,12-17H2,1-5H3,(H,27,33)
InChIKeyAMDPTQSYAVHWGB-UHFFFAOYSA-N
XLogP2.79
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141066
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-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821771
ethyl 6-(4-chlorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822062
ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821477
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821842
ethyl (6R)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140579
ethyl (6R)-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93142385
ethyl (6S)-6-(2,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93142176
ethyl (6S)-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93142392
ethyl (6R)-4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139620
ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139897

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)CC(C)C)CC2)N(C)C(=O)NC1c1ccc(OC)cc1.
What is the InChIKey of ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AMDPTQSYAVHWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-6-35-25(32)23-21(17-29-12-7-13-30(15-14-29)22(31)16-18(2)3)28(4)26(33)27-24(23)19-8-10-20(34-5)11-9-19/h8-11,18,24H,6-7,12-17H2,1-5H3,(H,27,33).
What are the key properties of ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methoxyphenyl)-3-methyl-4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).