ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

C31H34N4O4 — CID 42661630

IUPACethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)NCc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H34N4O4/c1-3-5-19-35-28(23-15-10-7-11-16-23)26(29(36)39-4-2)27(34-31(35)38)24-17-12-18-25(20-24)33-30(37)32-21-22-13-8-6-9-14-22/h6-18,20,27H,3-5,19,21H2,1-2H3,(H,34,38)(H2,32,33,37)
InChIKeyOCEAJOWTDFKPCJ-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.85
Rot. Bonds10

About ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661630) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661630
Molecular FormulaC31H34N4O4
Molecular Weight526.64 g/mol
Exact Mass526.26
IUPAC Nameethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)NCc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H34N4O4/c1-3-5-19-35-28(23-15-10-7-11-16-23)26(29(36)39-4-2)27(34-31(35)38)24-17-12-18-25(20-24)33-30(37)32-21-22-13-8-6-9-14-22/h6-18,20,27H,3-5,19,21H2,1-2H3,(H,34,38)(H2,32,33,37)
InChIKeyOCEAJOWTDFKPCJ-UHFFFAOYSA-N
XLogP5.85
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-3-butyl-6-[3-(butylcarbamoylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92958154
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661168
ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 3943964
ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411001
ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756598
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4574465
ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661188
ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411036
ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98401369
ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661189
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(2-phenylbutanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661195
ethyl 3-butyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661204

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661630) is ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)NCc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OCEAJOWTDFKPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-3-5-19-35-28(23-15-10-7-11-16-23)26(29(36)39-4-2)27(34-31(35)38)24-17-12-18-25(20-24)33-30(37)32-21-22-13-8-6-9-14-22/h6-18,20,27H,3-5,19,21H2,1-2H3,(H,34,38)(H2,32,33,37).
What are the key properties of ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).