1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea

C16H19FN4O — CID 38234865

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea
SMILESCc1ccc(CNC(=O)NCCNc2ccccn2)cc1F
InChIInChI=1S/C16H19FN4O/c1-12-5-6-13(10-14(12)17)11-21-16(22)20-9-8-19-15-4-2-3-7-18-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyKOMIKKCVFYNYDL-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.44
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea

1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea (PubChem CID 38234865) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea
PubChem CID38234865
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea
SMILESCc1ccc(CNC(=O)NCCNc2ccccn2)cc1F
InChIInChI=1S/C16H19FN4O/c1-12-5-6-13(10-14(12)17)11-21-16(22)20-9-8-19-15-4-2-3-7-18-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)(H2,20,21,22)
InChIKeyKOMIKKCVFYNYDL-UHFFFAOYSA-N
XLogP2.44
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluoro-4-methylphenyl)methyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 33431185
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 38949085
1-[2-(pyridin-2-ylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38234794
1-[(3-fluoro-4-methylphenyl)methyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111487059
2-[(3-fluoro-4-methylphenyl)methylcarbamoylamino]-N-propan-2-ylacetamide
CID 17417817
1-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110019204
3-methyl-N-[2-(pyridin-2-ylamino)ethyl]benzamide
CID 20820016
1-[(3-fluoro-4-methylphenyl)methyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895473
N-[(3-fluoro-4-methylphenyl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 18153619
N-[(3-fluoro-4-methylphenyl)methyl]-2-(2-fluorophenoxy)acetamide
CID 34315448
1-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-3-(2-pyridin-2-ylethyl)urea
CID 60546795
1-benzyl-3-[2-(pyridin-2-ylamino)ethyl]thiourea
CID 8538578

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea (CID 38234865) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea is Cc1ccc(CNC(=O)NCCNc2ccccn2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea?
The InChIKey is KOMIKKCVFYNYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-12-5-6-13(10-14(12)17)11-21-16(22)20-9-8-19-15-4-2-3-7-18-15/h2-7,10H,8-9,11H2,1H3,(H,18,19)(H2,20,21,22).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea?
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea has a molecular weight of 302.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(pyridin-2-ylamino)ethyl]urea is sourced from PubChem (CID 38234865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).