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

C27H34N4O5 — CID 42822842

IUPACethyl 6-(2,4-dimethylphenyl)-4-[[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)c3ccco3)CC2)N(C)C(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C27H34N4O5/c1-5-35-26(33)23-21(29(4)27(34)28-24(23)20-10-9-18(2)16-19(20)3)17-30-11-7-12-31(14-13-30)25(32)22-8-6-15-36-22/h6,8-10,15-16,24H,5,7,11-14,17H2,1-4H3,(H,28,34)
InChIKeyWQWJXXUETSXFCD-UHFFFAOYSA-N
MW494.59 g/mol
LogP3.26
Rot. Bonds6

About 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

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 (PubChem CID 42822842) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 6-(2,4-dimethylphenyl)-4-[[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822842
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nameethyl 6-(2,4-dimethylphenyl)-4-[[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)c3ccco3)CC2)N(C)C(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C27H34N4O5/c1-5-35-26(33)23-21(29(4)27(34)28-24(23)20-10-9-18(2)16-19(20)3)17-30-11-7-12-31(14-13-30)25(32)22-8-6-15-36-22/h6,8-10,15-16,24H,5,7,11-14,17H2,1-4H3,(H,28,34)
InChIKeyWQWJXXUETSXFCD-UHFFFAOYSA-N
XLogP3.26
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142224
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
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822826
ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822817
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-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(2-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140055
ethyl 4-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-(2-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42823986
ethyl (6R)-6-(2,3-dichlorophenyl)-3-methyl-4-[[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98292171
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)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142144

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CN2CCCN(C(=O)c3ccco3)CC2)N(C)C(=O)NC1c1ccc(C)cc1C.
What is the InChIKey of 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?
The InChIKey is WQWJXXUETSXFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-5-35-26(33)23-21(29(4)27(34)28-24(23)20-10-9-18(2)16-19(20)3)17-30-11-7-12-31(14-13-30)25(32)22-8-6-15-36-22/h6,8-10,15-16,24H,5,7,11-14,17H2,1-4H3,(H,28,34).
What are the key properties of 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?
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 has a molecular weight of 494.59 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42822842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).