1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea

C15H16FN3O — CID 176776957

IUPAC1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2ncccc2F)cc1C
InChIInChI=1S/C15H16FN3O/c1-10-5-6-12(8-11(10)2)19-15(20)18-9-14-13(16)4-3-7-17-14/h3-8H,9H2,1-2H3,(H2,18,19,20)
InChIKeyWNUUVRFLAJQJAW-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.16
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea

1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea (PubChem CID 176776957) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea
PubChem CID176776957
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea
SMILESCc1ccc(NC(=O)NCc2ncccc2F)cc1C
InChIInChI=1S/C15H16FN3O/c1-10-5-6-12(8-11(10)2)19-15(20)18-9-14-13(16)4-3-7-17-14/h3-8H,9H2,1-2H3,(H2,18,19,20)
InChIKeyWNUUVRFLAJQJAW-UHFFFAOYSA-N
XLogP3.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea (CID 176776957) is 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea is Cc1ccc(NC(=O)NCc2ncccc2F)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea?
The InChIKey is WNUUVRFLAJQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-10-5-6-12(8-11(10)2)19-15(20)18-9-14-13(16)4-3-7-17-14/h3-8H,9H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea?
1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea has a molecular weight of 273.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(3-fluoro-2-pyridinyl)methyl]urea is sourced from PubChem (CID 176776957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).