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

C27H40N4O4 — CID 42822817

IUPACethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C(C)C)CC2)N(CC)C(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C27H40N4O4/c1-7-31-22(17-29-12-9-13-30(15-14-29)25(32)18(3)4)23(26(33)35-8-2)24(28-27(31)34)21-11-10-19(5)16-20(21)6/h10-11,16,18,24H,7-9,12-15,17H2,1-6H3,(H,28,34)
InChIKeyUEFHKRHDHCRWGU-UHFFFAOYSA-N
MW484.64 g/mol
LogP3.40
Rot. Bonds7

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

ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822817) has the molecular formula C27H40N4O4 and a molecular weight of 484.64 g/mol. Its IUPAC name is ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822817
Molecular FormulaC27H40N4O4
Molecular Weight484.64 g/mol
Exact Mass484.30
IUPAC Nameethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C(C)C)CC2)N(CC)C(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C27H40N4O4/c1-7-31-22(17-29-12-9-13-30(15-14-29)25(32)18(3)4)23(26(33)35-8-2)24(28-27(31)34)21-11-10-19(5)16-20(21)6/h10-11,16,18,24H,7-9,12-15,17H2,1-6H3,(H,28,34)
InChIKeyUEFHKRHDHCRWGU-UHFFFAOYSA-N
XLogP3.40
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-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-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822825
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 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 (6S)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142144
ethyl 3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823083
ethyl 6-(2,5-dimethoxyphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823344
ethyl 3-ethyl-6-(3-methylphenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823093
ethyl (6R)-3-ethyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139506
ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143526
ethyl (6S)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143525
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 6-(3-chlorophenyl)-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 42821674

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 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) is ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)C(C)C)CC2)N(CC)C(=O)NC1c1ccc(C)cc1C.
What is the InChIKey of ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UEFHKRHDHCRWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4/c1-7-31-22(17-29-12-9-13-30(15-14-29)25(32)18(3)4)23(26(33)35-8-2)24(28-27(31)34)21-11-10-19(5)16-20(21)6/h10-11,16,18,24H,7-9,12-15,17H2,1-6H3,(H,28,34).
What are the key properties of ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4-dimethylphenyl)-3-ethyl-4-[[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).