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

C31H33N3O5 — CID 42661189

IUPACethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)COc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H33N3O5/c1-3-5-19-34-29(22-13-8-6-9-14-22)27(30(36)38-4-2)28(33-31(34)37)23-15-12-16-24(20-23)32-26(35)21-39-25-17-10-7-11-18-25/h6-18,20,28H,3-5,19,21H2,1-2H3,(H,32,35)(H,33,37)
InChIKeyWBMRLHMAEIKZBD-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.54
Rot. Bonds11

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

ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661189) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661189
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nameethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)COc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H33N3O5/c1-3-5-19-34-29(22-13-8-6-9-14-22)27(30(36)38-4-2)28(33-31(34)37)23-15-12-16-24(20-23)32-26(35)21-39-25-17-10-7-11-18-25/h6-18,20,28H,3-5,19,21H2,1-2H3,(H,32,35)(H,33,37)
InChIKeyWBMRLHMAEIKZBD-UHFFFAOYSA-N
XLogP5.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661168
ethyl (6S)-3-butyl-6-[3-(butylcarbamoylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92958154
ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756573
ethyl 3-butyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661204
ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 3943964
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661630
ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661188
ethyl 3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661200
ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411054
ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661159
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-4-phenyl-6-[3-(2-phenylbutanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661195

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661189) is ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)COc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WBMRLHMAEIKZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-3-5-19-34-29(22-13-8-6-9-14-22)27(30(36)38-4-2)28(33-31(34)37)23-15-12-16-24(20-23)32-26(35)21-39-25-17-10-7-11-18-25/h6-18,20,28H,3-5,19,21H2,1-2H3,(H,32,35)(H,33,37).
What are the key properties of ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).