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

C31H31N3O6 — CID 42661212

IUPACethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H31N3O6/c1-3-5-16-34-28(20-10-7-6-8-11-20)26(30(36)38-4-2)27(33-31(34)37)21-12-9-13-23(17-21)32-29(35)22-14-15-24-25(18-22)40-19-39-24/h6-15,17-18,27H,3-5,16,19H2,1-2H3,(H,32,35)(H,33,37)
InChIKeyJWNPZJFGLKLODY-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.51
Rot. Bonds9

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

ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661212) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661212
Molecular FormulaC31H31N3O6
Molecular Weight541.60 g/mol
Exact Mass541.22
IUPAC Nameethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H31N3O6/c1-3-5-16-34-28(20-10-7-6-8-11-20)26(30(36)38-4-2)27(33-31(34)37)21-12-9-13-23(17-21)32-29(35)22-14-15-24-25(18-22)40-19-39-24/h6-15,17-18,27H,3-5,16,19H2,1-2H3,(H,32,35)(H,33,37)
InChIKeyJWNPZJFGLKLODY-UHFFFAOYSA-N
XLogP5.51
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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-[(4-hexylbenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661230
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 6-(3-benzamidophenyl)-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661125
ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661179
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661168
ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756598
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661146
ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661142
ethyl (6S)-3-butyl-6-[3-(butylcarbamoylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92958154
ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661188

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661212) is ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JWNPZJFGLKLODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-3-5-16-34-28(20-10-7-6-8-11-20)26(30(36)38-4-2)27(33-31(34)37)21-12-9-13-23(17-21)32-29(35)22-14-15-24-25(18-22)40-19-39-24/h6-15,17-18,27H,3-5,16,19H2,1-2H3,(H,32,35)(H,33,37).
What are the key properties of ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(1,3-benzodioxole-5-carbonylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).