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

C27H38N4O4 — CID 93142122

IUPACethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C27H38N4O4/c1-5-35-26(33)23-22(17-30-12-7-13-31(15-14-30)25(32)20-8-6-9-20)29(4)27(34)28-24(23)21-16-18(2)10-11-19(21)3/h10-11,16,20,24H,5-9,12-15,17H2,1-4H3,(H,28,34)/t24-/m1/s1
InChIKeyGLXFEZOXNAOUMG-XMMPIXPASA-N
MW482.63 g/mol
LogP3.15
Rot. Bonds6

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

ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93142122) has the molecular formula C27H38N4O4 and a molecular weight of 482.63 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93142122
Molecular FormulaC27H38N4O4
Molecular Weight482.63 g/mol
Exact Mass482.29
IUPAC Nameethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C
InChIInChI=1S/C27H38N4O4/c1-5-35-26(33)23-22(17-30-12-7-13-31(15-14-30)25(32)20-8-6-9-20)29(4)27(34)28-24(23)21-16-18(2)10-11-19(21)3/h10-11,16,20,24H,5-9,12-15,17H2,1-4H3,(H,28,34)/t24-/m1/s1
InChIKeyGLXFEZOXNAOUMG-XMMPIXPASA-N
XLogP3.15
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6R)-6-(2,5-dimethylphenyl)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142224
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 (6R)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141022
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 (6S)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139627
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-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821842
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 6-(2,4-dimethylphenyl)-4-[[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822842
ethyl (6S)-3-methyl-6-(2-methylphenyl)-2-oxo-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140124
ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822831
ethyl (6R)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625962

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93142122) is ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)C3CCC3)CC2)N(C)C(=O)N[C@@H]1c1cc(C)ccc1C.
What is the InChIKey of ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GLXFEZOXNAOUMG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H38N4O4/c1-5-35-26(33)23-22(17-30-12-7-13-31(15-14-30)25(32)20-8-6-9-20)29(4)27(34)28-24(23)21-16-18(2)10-11-19(21)3/h10-11,16,20,24H,5-9,12-15,17H2,1-4H3,(H,28,34)/t24-/m1/s1.
What are the key properties of ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 482.63 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93142122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).