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

C27H33N3O4 — CID 42661124

IUPACethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)C(C)(C)C)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C27H33N3O4/c1-6-16-30-23(18-12-9-8-10-13-18)21(24(31)34-7-2)22(29-26(30)33)19-14-11-15-20(17-19)28-25(32)27(3,4)5/h8-15,17,22H,6-7,16H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyWDCIAAQJFNMYQM-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.12
Rot. Bonds7

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

ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661124) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661124
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Nameethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)C(C)(C)C)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C27H33N3O4/c1-6-16-30-23(18-12-9-8-10-13-18)21(24(31)34-7-2)22(29-26(30)33)19-14-11-15-20(17-19)28-25(32)27(3,4)5/h8-15,17,22H,6-7,16H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyWDCIAAQJFNMYQM-UHFFFAOYSA-N
XLogP5.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[3-(2,2-dimethylpropanoylamino)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-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756573
ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661188
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-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 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661142
ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661159
ethyl (6S)-3-butyl-6-[3-(butylcarbamoylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92958154

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661124) is ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)C(C)(C)C)c2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WDCIAAQJFNMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-6-16-30-23(18-12-9-8-10-13-18)21(24(31)34-7-2)22(29-26(30)33)19-14-11-15-20(17-19)28-25(32)27(3,4)5/h8-15,17,22H,6-7,16H2,1-5H3,(H,28,32)(H,29,33).
What are the key properties of ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(2,2-dimethylpropanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).