ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate

C28H43N5O4 — CID 42823144

IUPACethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)C(c3ccc(C(C)C)cc3)NC(=O)N2CC)CC1
InChIInChI=1S/C28H43N5O4/c1-6-14-29-27(35)32-16-9-15-31(17-18-32)19-23-24(26(34)37-8-3)25(30-28(36)33(23)7-2)22-12-10-21(11-13-22)20(4)5/h10-13,20,25H,6-9,14-19H2,1-5H3,(H,29,35)(H,30,36)
InChIKeyHJQJLLZYXIKBML-UHFFFAOYSA-N
MW513.68 g/mol
LogP3.84
Rot. Bonds9

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

ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42823144) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42823144
Molecular FormulaC28H43N5O4
Molecular Weight513.68 g/mol
Exact Mass513.33
IUPAC Nameethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)C(c3ccc(C(C)C)cc3)NC(=O)N2CC)CC1
InChIInChI=1S/C28H43N5O4/c1-6-14-29-27(35)32-16-9-15-31(17-18-32)19-23-24(26(34)37-8-3)25(30-28(36)33(23)7-2)22-12-10-21(11-13-22)20(4)5/h10-13,20,25H,6-9,14-19H2,1-5H3,(H,29,35)(H,30,36)
InChIKeyHJQJLLZYXIKBML-UHFFFAOYSA-N
XLogP3.84
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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 (6R)-6-(4-chlorophenyl)-3-ethyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93143551
ethyl 3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823069
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 6-(4-tert-butylphenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42824003
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 (6R)-4-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93138928
ethyl (6R)-6-(3,4-dichlorophenyl)-2-oxo-3-prop-2-enyl-4-[[4-(propylcarbamoyl)piperazin-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98184131
ethyl 4-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42823080
ethyl (6S)-3-methyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98360565
ethyl 3-methyl-2-oxo-4-(piperidin-1-ylmethyl)-6-(4-propan-2-ylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 42821477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42823144) is ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)C(c3ccc(C(C)C)cc3)NC(=O)N2CC)CC1.
What is the InChIKey of ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is HJQJLLZYXIKBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O4/c1-6-14-29-27(35)32-16-9-15-31(17-18-32)19-23-24(26(34)37-8-3)25(30-28(36)33(23)7-2)22-12-10-21(11-13-22)20(4)5/h10-13,20,25H,6-9,14-19H2,1-5H3,(H,29,35)(H,30,36).
What are the key properties of ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 513.68 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-oxo-6-(4-propan-2-ylphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42823144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).