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

C28H40N4O6 — CID 42821742

IUPACethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)NC1c1cc(OC)cc(OC)c1
InChIInChI=1S/C28H40N4O6/c1-5-32-23(18-30-11-8-12-31(14-13-30)26(33)19-9-7-10-19)24(27(34)38-6-2)25(29-28(32)35)20-15-21(36-3)17-22(16-20)37-4/h15-17,19,25H,5-14,18H2,1-4H3,(H,29,35)
InChIKeyOJWVDOJNNLXCJP-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.94
Rot. Bonds9

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

ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821742) has the molecular formula C28H40N4O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821742
Molecular FormulaC28H40N4O6
Molecular Weight528.65 g/mol
Exact Mass528.29
IUPAC Nameethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)NC1c1cc(OC)cc(OC)c1
InChIInChI=1S/C28H40N4O6/c1-5-32-23(18-30-11-8-12-31(14-13-30)26(33)19-9-7-10-19)24(27(34)38-6-2)25(29-28(32)35)20-15-21(36-3)17-22(16-20)37-4/h15-17,19,25H,5-14,18H2,1-4H3,(H,29,35)
InChIKeyOJWVDOJNNLXCJP-UHFFFAOYSA-N
XLogP2.94
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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 4-[(4-benzoylpiperazin-1-yl)methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821727
ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822825
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 (6S)-6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98174418
ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42821725
ethyl 6-(3,5-dimethoxyphenyl)-3-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823308
ethyl (6S)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142144
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 (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98174625
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 3-ethyl-6-(3-methylphenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823093

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821742) is ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)C3CCC3)CC2)N(CC)C(=O)NC1c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OJWVDOJNNLXCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O6/c1-5-32-23(18-30-11-8-12-31(14-13-30)26(33)19-9-7-10-19)24(27(34)38-6-2)25(29-28(32)35)20-15-21(36-3)17-22(16-20)37-4/h15-17,19,25H,5-14,18H2,1-4H3,(H,29,35).
What are the key properties of ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).