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

C29H36N4O4 — CID 42661413

IUPACethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)NC3CCCCC3)cc2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C29H36N4O4/c1-3-19-33-26(21-11-7-5-8-12-21)24(27(34)37-4-2)25(32-29(33)36)20-15-17-23(18-16-20)31-28(35)30-22-13-9-6-10-14-22/h5,7-8,11-12,15-18,22,25H,3-4,6,9-10,13-14,19H2,1-2H3,(H,32,36)(H2,30,31,35)
InChIKeyAQVYVLWBPSOWPX-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.59
Rot. Bonds8

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

ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661413) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661413
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nameethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)NC3CCCCC3)cc2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C29H36N4O4/c1-3-19-33-26(21-11-7-5-8-12-21)24(27(34)37-4-2)25(32-29(33)36)20-15-17-23(18-16-20)31-28(35)30-22-13-9-6-10-14-22/h5,7-8,11-12,15-18,22,25H,3-4,6,9-10,13-14,19H2,1-2H3,(H,32,36)(H2,30,31,35)
InChIKeyAQVYVLWBPSOWPX-UHFFFAOYSA-N
XLogP5.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098729
ethyl 6-[4-(dimethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3991788
ethyl 6-[4-[(2-ethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661444
ethyl 2-oxo-4-phenyl-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661436
ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756516
ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661004
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-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661000
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 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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661413) is ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)NC3CCCCC3)cc2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AQVYVLWBPSOWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-3-19-33-26(21-11-7-5-8-12-21)24(27(34)37-4-2)25(32-29(33)36)20-15-17-23(18-16-20)31-28(35)30-22-13-9-6-10-14-22/h5,7-8,11-12,15-18,22,25H,3-4,6,9-10,13-14,19H2,1-2H3,(H,32,36)(H2,30,31,35).
What are the key properties of ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).