1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea

C20H24N6O — CID 122308482

IUPAC1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCCc1ccccc1NC(=O)NCCNc1cc(-n2cccc2)nc(C)n1
InChIInChI=1S/C20H24N6O/c1-3-16-8-4-5-9-17(16)25-20(27)22-11-10-21-18-14-19(24-15(2)23-18)26-12-6-7-13-26/h4-9,12-14H,3,10-11H2,1-2H3,(H,21,23,24)(H2,22,25,27)
InChIKeyFLLMSMSWTBTQCS-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.37
Rot. Bonds7

About 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea

1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 122308482) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID122308482
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCCc1ccccc1NC(=O)NCCNc1cc(-n2cccc2)nc(C)n1
InChIInChI=1S/C20H24N6O/c1-3-16-8-4-5-9-17(16)25-20(27)22-11-10-21-18-14-19(24-15(2)23-18)26-12-6-7-13-26/h4-9,12-14H,3,10-11H2,1-2H3,(H,21,23,24)(H2,22,25,27)
InChIKeyFLLMSMSWTBTQCS-UHFFFAOYSA-N
XLogP3.37
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.37
H-Bond Donors ≤ 53
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-ethylphenyl)-3-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122307316
1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308789
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290062
1-(2-methylphenyl)-3-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122326346
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308600
1-(2-fluorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50945805
2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122308603
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(2-fluorophenyl)urea
CID 121072684
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclobutanecarboxamide
CID 122308607
1-(2-ethylphenyl)-3-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122292682
1-(4-ethylphenyl)-3-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121072666

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea (CID 122308482) is 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea is CCc1ccccc1NC(=O)NCCNc1cc(-n2cccc2)nc(C)n1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is FLLMSMSWTBTQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O/c1-3-16-8-4-5-9-17(16)25-20(27)22-11-10-21-18-14-19(24-15(2)23-18)26-12-6-7-13-26/h4-9,12-14H,3,10-11H2,1-2H3,(H,21,23,24)(H2,22,25,27).
What are the key properties of 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 364.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 122308482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).