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

C26H31N3O4 — CID 42756573

IUPACethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC(=O)Nc1cccc(C2NC(=O)N(CCC)C(c3ccccc3)=C2C(=O)OCC)c1
InChIInChI=1S/C26H31N3O4/c1-4-11-21(30)27-20-15-10-14-19(17-20)23-22(25(31)33-6-3)24(18-12-8-7-9-13-18)29(16-5-2)26(32)28-23/h7-10,12-15,17,23H,4-6,11,16H2,1-3H3,(H,27,30)(H,28,32)
InChIKeySLQFPIBMNCKKIU-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.88
Rot. Bonds9

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

ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756573) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42756573
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC(=O)Nc1cccc(C2NC(=O)N(CCC)C(c3ccccc3)=C2C(=O)OCC)c1
InChIInChI=1S/C26H31N3O4/c1-4-11-21(30)27-20-15-10-14-19(17-20)23-22(25(31)33-6-3)24(18-12-8-7-9-13-18)29(16-5-2)26(32)28-23/h7-10,12-15,17,23H,4-6,11,16H2,1-3H3,(H,27,30)(H,28,32)
InChIKeySLQFPIBMNCKKIU-UHFFFAOYSA-N
XLogP4.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

ethyl 6-(3-benzamidophenyl)-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661125
ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661124
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661168
ethyl 6-[3-(naphthalen-1-ylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661608
ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661159
ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661606
ethyl 6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661614
ethyl (6S)-2-oxo-4-phenyl-6-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098513
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661146
ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661189
ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661142
ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661004

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42756573) is ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCC(=O)Nc1cccc(C2NC(=O)N(CCC)C(c3ccccc3)=C2C(=O)OCC)c1.
What is the InChIKey of ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SLQFPIBMNCKKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-11-21(30)27-20-15-10-14-19(17-20)23-22(25(31)33-6-3)24(18-12-8-7-9-13-18)29(16-5-2)26(32)28-23/h7-10,12-15,17,23H,4-6,11,16H2,1-3H3,(H,27,30)(H,28,32).
What are the key properties of ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).