ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate

C22H26N4O3 — CID 109251137

IUPACethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(C(=O)NCCC3=CCCCC3)cn2)cc1
InChIInChI=1S/C22H26N4O3/c1-2-29-21(28)17-8-10-19(11-9-17)26-22-24-14-18(15-25-22)20(27)23-13-12-16-6-4-3-5-7-16/h6,8-11,14-15H,2-5,7,12-13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPXUNEHFNKBBLLU-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.02
Rot. Bonds8

About ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate

ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate (PubChem CID 109251137) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
PubChem CID109251137
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nameethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncc(C(=O)NCCC3=CCCCC3)cn2)cc1
InChIInChI=1S/C22H26N4O3/c1-2-29-21(28)17-8-10-19(11-9-17)26-22-24-14-18(15-25-22)20(27)23-13-12-16-6-4-3-5-7-16/h6,8-11,14-15H,2-5,7,12-13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyPXUNEHFNKBBLLU-UHFFFAOYSA-N
XLogP4.02
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109251111
ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109205527
2-(3-chloro-4-methylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyrimidine-5-carboxamide
CID 109251104
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-ethoxyanilino)pyrimidine-5-carboxamide
CID 109251112
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112943267
N-[2-(cyclohexen-1-yl)ethyl]-2-(propylamino)pyrimidine-5-carboxamide
CID 109246675
N-[2-(cyclohexen-1-yl)ethyl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 109247071
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidine-5-carboxamide
CID 109251154
ethyl 4-[[3-[2-(cyclohexen-1-yl)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108959419
methyl 4-[[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109166628
ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109255349
ethyl 4-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 7471627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate (CID 109251137) is ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncc(C(=O)NCCC3=CCCCC3)cn2)cc1.
What is the InChIKey of ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
The InChIKey is PXUNEHFNKBBLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-29-21(28)17-8-10-19(11-9-17)26-22-24-14-18(15-25-22)20(27)23-13-12-16-6-4-3-5-7-16/h6,8-11,14-15H,2-5,7,12-13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate?
ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate has a molecular weight of 394.48 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 109251137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).