1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea

C17H18FN7O — CID 56699143

IUPAC1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1c(F)cccc1NC(=O)NCCNc1cc(-n2cccn2)ncn1
InChIInChI=1S/C17H18FN7O/c1-12-13(18)4-2-5-14(12)24-17(26)20-8-7-19-15-10-16(22-11-21-15)25-9-3-6-23-25/h2-6,9-11H,7-8H2,1H3,(H,19,21,22)(H2,20,24,26)
InChIKeyLCOAVUWZZOAPHA-UHFFFAOYSA-N
MW355.38 g/mol
LogP2.34
Rot. Bonds6

About 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea

1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 56699143) has the molecular formula C17H18FN7O and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID56699143
Molecular FormulaC17H18FN7O
Molecular Weight355.38 g/mol
Exact Mass355.16
IUPAC Name1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1c(F)cccc1NC(=O)NCCNc1cc(-n2cccn2)ncn1
InChIInChI=1S/C17H18FN7O/c1-12-13(18)4-2-5-14(12)24-17(26)20-8-7-19-15-10-16(22-11-21-15)25-9-3-6-23-25/h2-6,9-11H,7-8H2,1H3,(H,19,21,22)(H2,20,24,26)
InChIKeyLCOAVUWZZOAPHA-UHFFFAOYSA-N
XLogP2.34
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 30868250
2,5-dimethyl-N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699439
N-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 50947025
1-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122290062
1-(2,3-difluorophenyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 86856255
1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea
CID 122328518
1-(3-fluoro-4-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 47000825
1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328643
1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328270
1-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(3-methylsulfanylphenyl)urea
CID 56919560
1-(2-ethylphenyl)-3-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122292682
1-(5-chloro-2-methoxyphenyl)-3-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 71800083

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea (CID 56699143) is 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea is Cc1c(F)cccc1NC(=O)NCCNc1cc(-n2cccn2)ncn1.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is LCOAVUWZZOAPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN7O/c1-12-13(18)4-2-5-14(12)24-17(26)20-8-7-19-15-10-16(22-11-21-15)25-9-3-6-23-25/h2-6,9-11H,7-8H2,1H3,(H,19,21,22)(H2,20,24,26).
What are the key properties of 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 355.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 56699143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).