1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea

C16H13F2N3O — CID 75435269

IUPAC1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea
SMILESC#Cc1cc(F)c(NC(=O)NCc2cccc(C)n2)c(F)c1
InChIInChI=1S/C16H13F2N3O/c1-3-11-7-13(17)15(14(18)8-11)21-16(22)19-9-12-6-4-5-10(2)20-12/h1,4-8H,9H2,2H3,(H2,19,21,22)
InChIKeyFSNMIAYBXHRJOO-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.97
Rot. Bonds3

About 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea

1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea (PubChem CID 75435269) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea
PubChem CID75435269
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea
SMILESC#Cc1cc(F)c(NC(=O)NCc2cccc(C)n2)c(F)c1
InChIInChI=1S/C16H13F2N3O/c1-3-11-7-13(17)15(14(18)8-11)21-16(22)19-9-12-6-4-5-10(2)20-12/h1,4-8H,9H2,2H3,(H2,19,21,22)
InChIKeyFSNMIAYBXHRJOO-UHFFFAOYSA-N
XLogP2.97
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 47258349
1-(2,3-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 47456806
1-[(6-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)urea
CID 87008945
1-(4-methoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 47258131
2-methyl-N-[3-[(6-methyl-2-pyridinyl)methylcarbamoylamino]phenyl]propanamide
CID 87009612
ethyl N-[4-[(6-methyl-2-pyridinyl)methylcarbamoylamino]phenyl]carbamate
CID 87009707
3-fluoro-2-(methylamino)-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 62662132
1-(4-ethynyl-2,6-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-hydroxypropyl]urea
CID 97328706
5-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pyridine-3-carboxylic acid
CID 63158193
2-[(6-methyl-2-pyridinyl)methylamino]-2-oxoacetic acid
CID 62306859
3-fluoro-2-hydrazinyl-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 62661142
1-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 78892698

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea?
The IUPAC name of 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea (CID 75435269) is 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea?
The canonical SMILES for 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea is C#Cc1cc(F)c(NC(=O)NCc2cccc(C)n2)c(F)c1.
What is the InChIKey of 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea?
The InChIKey is FSNMIAYBXHRJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O/c1-3-11-7-13(17)15(14(18)8-11)21-16(22)19-9-12-6-4-5-10(2)20-12/h1,4-8H,9H2,2H3,(H2,19,21,22).
What are the key properties of 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea?
1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea has a molecular weight of 301.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-2,6-difluorophenyl)-3-[(6-methyl-2-pyridinyl)methyl]urea is sourced from PubChem (CID 75435269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).