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

C31H33N3O5 — CID 42661159

IUPACethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)COCc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H33N3O5/c1-3-18-34-29(23-14-9-6-10-15-23)27(30(36)39-4-2)28(33-31(34)37)24-16-11-17-25(19-24)32-26(35)21-38-20-22-12-7-5-8-13-22/h5-17,19,28H,3-4,18,20-21H2,1-2H3,(H,32,35)(H,33,37)
InChIKeyOOOAYMILHQLNNA-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.29
Rot. Bonds11

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

ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661159) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661159
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nameethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)COCc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H33N3O5/c1-3-18-34-29(23-14-9-6-10-15-23)27(30(36)39-4-2)28(33-31(34)37)24-16-11-17-25(19-24)32-26(35)21-38-20-22-12-7-5-8-13-22/h5-17,19,28H,3-4,18,20-21H2,1-2H3,(H,32,35)(H,33,37)
InChIKeyOOOAYMILHQLNNA-UHFFFAOYSA-N
XLogP5.29
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 ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756573
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 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661189
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 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661630
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661159) is ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)COCc3ccccc3)c2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OOOAYMILHQLNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-3-18-34-29(23-14-9-6-10-15-23)27(30(36)39-4-2)28(33-31(34)37)24-16-11-17-25(19-24)32-26(35)21-38-20-22-12-7-5-8-13-22/h5-17,19,28H,3-4,18,20-21H2,1-2H3,(H,32,35)(H,33,37).
What are the key properties of ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-6-[3-[(2-phenylmethoxyacetyl)amino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).