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

C31H41N3O4 — CID 42661004

IUPACethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCC(=O)Nc1ccc(C2NC(=O)N(CCC)C(c3ccccc3)=C2C(=O)OCC)cc1
InChIInChI=1S/C31H41N3O4/c1-4-7-8-9-10-14-17-26(35)32-25-20-18-23(19-21-25)28-27(30(36)38-6-3)29(24-15-12-11-13-16-24)34(22-5-2)31(37)33-28/h11-13,15-16,18-21,28H,4-10,14,17,22H2,1-3H3,(H,32,35)(H,33,37)
InChIKeyTZRCOEAFGLNVEH-UHFFFAOYSA-N
MW519.69 g/mol
LogP6.83
Rot. Bonds14

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

ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661004) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661004
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Nameethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCC(=O)Nc1ccc(C2NC(=O)N(CCC)C(c3ccccc3)=C2C(=O)OCC)cc1
InChIInChI=1S/C31H41N3O4/c1-4-7-8-9-10-14-17-26(35)32-25-20-18-23(19-21-25)28-27(30(36)38-6-3)29(24-15-12-11-13-16-24)34(22-5-2)31(37)33-28/h11-13,15-16,18-21,28H,4-10,14,17,22H2,1-3H3,(H,32,35)(H,33,37)
InChIKeyTZRCOEAFGLNVEH-UHFFFAOYSA-N
XLogP6.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756516
ethyl 6-[4-(dimethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3991788
ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098729
ethyl 6-[3-(butanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756573
ethyl (6S)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 98426511
ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661413
ethyl 2-oxo-4-phenyl-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661436
methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756561
ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661000
ethyl 6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661444
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661168

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661004) is ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCCCCCCC(=O)Nc1ccc(C2NC(=O)N(CCC)C(c3ccccc3)=C2C(=O)OCC)cc1.
What is the InChIKey of ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is TZRCOEAFGLNVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-4-7-8-9-10-14-17-26(35)32-25-20-18-23(19-21-25)28-27(30(36)38-6-3)29(24-15-12-11-13-16-24)34(22-5-2)31(37)33-28/h11-13,15-16,18-21,28H,4-10,14,17,22H2,1-3H3,(H,32,35)(H,33,37).
What are the key properties of ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 519.69 g/mol, XLogP of 6.83, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).