1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

C21H28N4O2S — CID 56554864

IUPAC1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NCCOC1CCCCC1C
InChIInChI=1S/C21H28N4O2S/c1-15-6-3-4-7-19(15)27-13-12-22-20(26)25-18-9-8-17(14-16(18)2)28-21-23-10-5-11-24-21/h5,8-11,14-15,19H,3-4,6-7,12-13H2,1-2H3,(H2,22,25,26)
InChIKeyOTYUGFQKINOQEM-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.65
Rot. Bonds7

About 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea

1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (PubChem CID 56554864) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
PubChem CID56554864
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
SMILESCc1cc(Sc2ncccn2)ccc1NC(=O)NCCOC1CCCCC1C
InChIInChI=1S/C21H28N4O2S/c1-15-6-3-4-7-19(15)27-13-12-22-20(26)25-18-9-8-17(14-16(18)2)28-21-23-10-5-11-24-21/h5,8-11,14-15,19H,3-4,6-7,12-13H2,1-2H3,(H2,22,25,26)
InChIKeyOTYUGFQKINOQEM-UHFFFAOYSA-N
XLogP4.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-3-[2-(2-methylcyclohexyl)oxyethyl]urea
CID 47034705
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-prop-2-enylurea
CID 60620266
1-[2-(2-methylcyclohexyl)oxyethyl]-3-phenylurea
CID 47034652
1-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60620217
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 94080026
1-[2-[(1S,2R)-2-methylcyclohexyl]oxyethyl]-3-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]urea
CID 94080028
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea
CID 56554681
1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[2-[(1R,2S)-2-methylcyclohexyl]oxyethyl]urea
CID 98723402
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(4-methyl-3-nitrophenyl)urea
CID 47034684
N-[2-(2-methylcyclohexyl)oxyethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 42961801
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 97352901
4-amino-3-methoxy-N-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)butanamide
CID 120591213

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The IUPAC name of 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea (CID 56554864) is 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is Cc1cc(Sc2ncccn2)ccc1NC(=O)NCCOC1CCCCC1C.
What is the InChIKey of 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
The InChIKey is OTYUGFQKINOQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-6-3-4-7-19(15)27-13-12-22-20(26)25-18-9-8-17(14-16(18)2)28-21-23-10-5-11-24-21/h5,8-11,14-15,19H,3-4,6-7,12-13H2,1-2H3,(H2,22,25,26).
What are the key properties of 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea?
1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea has a molecular weight of 400.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylcyclohexyl)oxyethyl]-3-(2-methyl-4-pyrimidin-2-ylsulfanylphenyl)urea is sourced from PubChem (CID 56554864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).