[4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea

C15H16FN3O — CID 69081573

IUPAC[4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea
SMILESCc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1
InChIInChI=1S/C15H16FN3O/c1-10-8-13(16)5-4-12(10)3-2-11-6-7-18-14(9-11)19-15(17)20/h4-9H,2-3H2,1H3,(H3,17,18,19,20)
InChIKeyCXKHFDPOIKOCQS-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.80
Rot. Bonds4

About [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea

[4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea (PubChem CID 69081573) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea.

Molecular Properties

Compound Name[4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea
PubChem CID69081573
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name[4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea
SMILESCc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1
InChIInChI=1S/C15H16FN3O/c1-10-8-13(16)5-4-12(10)3-2-11-6-7-18-14(9-11)19-15(17)20/h4-9H,2-3H2,1H3,(H3,17,18,19,20)
InChIKeyCXKHFDPOIKOCQS-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea?
The IUPAC name of [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea (CID 69081573) is [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea.
What is the SMILES notation for [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea?
The canonical SMILES for [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea is Cc1cc(F)ccc1CCc1ccnc(NC(N)=O)c1.
What is the InChIKey of [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea?
The InChIKey is CXKHFDPOIKOCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-10-8-13(16)5-4-12(10)3-2-11-6-7-18-14(9-11)19-15(17)20/h4-9H,2-3H2,1H3,(H3,17,18,19,20).
What are the key properties of [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea?
[4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea has a molecular weight of 273.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-fluoro-2-methylphenyl)ethyl]-2-pyridinyl]urea is sourced from PubChem (CID 69081573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).