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

C35H40N4O6 — CID 98174625

IUPACethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)c3cccc(OC)c3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C35H40N4O6/c1-4-39-30(24-37-18-11-19-38(21-20-37)33(40)26-13-10-16-28(23-26)43-3)31(34(41)44-5-2)32(36-35(39)42)25-12-9-17-29(22-25)45-27-14-7-6-8-15-27/h6-10,12-17,22-23,32H,4-5,11,18-21,24H2,1-3H3,(H,36,42)/t32-/m1/s1
InChIKeyHSJFIZKYPVAJSL-JGCGQSQUSA-N
MW612.73 g/mol
LogP5.24
Rot. Bonds10

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

ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98174625) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98174625
Molecular FormulaC35H40N4O6
Molecular Weight612.73 g/mol
Exact Mass612.29
IUPAC Nameethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)c3cccc(OC)c3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C35H40N4O6/c1-4-39-30(24-37-18-11-19-38(21-20-37)33(40)26-13-10-16-28(23-26)43-3)31(34(41)44-5-2)32(36-35(39)42)25-12-9-17-29(22-25)45-27-14-7-6-8-15-27/h6-10,12-17,22-23,32H,4-5,11,18-21,24H2,1-3H3,(H,36,42)/t32-/m1/s1
InChIKeyHSJFIZKYPVAJSL-JGCGQSQUSA-N
XLogP5.24
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (6R)-3-ethyl-6-(3-fluorophenyl)-4-[[4-(3-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139598
ethyl 4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-phenyl-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823461
ethyl 3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823424
ethyl 4-[(4-benzoylpiperazin-1-yl)methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821727
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 (6R)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98360534
ethyl 4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823428
ethyl (6S)-3-ethyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propan-2-ylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98360630
ethyl 3-ethyl-6-(3-methoxyphenyl)-2-oxo-4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823387
ethyl (6R)-4-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 98232266
ethyl 6-(4-fluorophenyl)-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823573
ethyl 6-(3-chlorophenyl)-3-ethyl-4-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821788

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)c3cccc(OC)c3)CC2)N(CC)C(=O)N[C@@H]1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HSJFIZKYPVAJSL-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H40N4O6/c1-4-39-30(24-37-18-11-19-38(21-20-37)33(40)26-13-10-16-28(23-26)43-3)31(34(41)44-5-2)32(36-35(39)42)25-12-9-17-29(22-25)45-27-14-7-6-8-15-27/h6-10,12-17,22-23,32H,4-5,11,18-21,24H2,1-3H3,(H,36,42)/t32-/m1/s1.
What are the key properties of ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 612.73 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3-ethyl-4-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98174625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).