1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

C21H28N4O2 — CID 118764919

IUPAC1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
SMILESCc1nccc(-c2cccc(NC(=O)NCCCOC3CCCCC3)c2)n1
InChIInChI=1S/C21H28N4O2/c1-16-22-13-11-20(24-16)17-7-5-8-18(15-17)25-21(26)23-12-6-14-27-19-9-3-2-4-10-19/h5,7-8,11,13,15,19H,2-4,6,9-10,12,14H2,1H3,(H2,23,25,26)
InChIKeyAELBUGYXVKBZTH-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.31
Rot. Bonds7

About 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea

1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea (PubChem CID 118764919) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
PubChem CID118764919
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
SMILESCc1nccc(-c2cccc(NC(=O)NCCCOC3CCCCC3)c2)n1
InChIInChI=1S/C21H28N4O2/c1-16-22-13-11-20(24-16)17-7-5-8-18(15-17)25-21(26)23-12-6-14-27-19-9-3-2-4-10-19/h5,7-8,11,13,15,19H,2-4,6,9-10,12,14H2,1H3,(H2,23,25,26)
InChIKeyAELBUGYXVKBZTH-UHFFFAOYSA-N
XLogP4.31
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea 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

1-[(2R)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 95302837
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 72889458
1-(3-cyclohexyloxypropyl)-3-[3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55697566
N-[(1R,2S)-2-methylcyclohexyl]-N'-[3-(2-methylpyrimidin-4-yl)phenyl]oxamide
CID 94193234
N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119280479
1-(4-chlorophenyl)-3-(3-cyclohexyloxypropyl)urea
CID 27870222
4-(methylamino)-N-[3-(2-methylpyrimidin-4-yl)phenyl]butanamide
CID 119707129
4-acetyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 72874124
tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
CID 101394554
N-[3-(2-methylpyrimidin-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119280482
1-(3-cyclopentyloxypropyl)-3-(1,3-dioxoisoindol-5-yl)urea
CID 48951773
2-[[3-(2-methylpyrimidin-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119180289

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea (CID 118764919) is 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea is Cc1nccc(-c2cccc(NC(=O)NCCCOC3CCCCC3)c2)n1.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
The InChIKey is AELBUGYXVKBZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-22-13-11-20(24-16)17-7-5-8-18(15-17)25-21(26)23-12-6-14-27-19-9-3-2-4-10-19/h5,7-8,11,13,15,19H,2-4,6,9-10,12,14H2,1H3,(H2,23,25,26).
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea?
1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea has a molecular weight of 368.48 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118764919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).