1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea

C17H18FN5O — CID 56827507

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCc2ccc(C#N)cc2F)cn1
InChIInChI=1S/C17H18FN5O/c1-23(2)16-6-4-13(9-20-16)10-21-17(24)22-11-14-5-3-12(8-19)7-15(14)18/h3-7,9H,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyIACMUICVILHLBW-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.16
Rot. Bonds5

About 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea

1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea (PubChem CID 56827507) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
PubChem CID56827507
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea
SMILESCN(C)c1ccc(CNC(=O)NCc2ccc(C#N)cc2F)cn1
InChIInChI=1S/C17H18FN5O/c1-23(2)16-6-4-13(9-20-16)10-21-17(24)22-11-14-5-3-12(8-19)7-15(14)18/h3-7,9H,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyIACMUICVILHLBW-UHFFFAOYSA-N
XLogP2.16
TPSA81.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea
CID 56827508
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)propyl]urea
CID 167947964
N-[(4-cyano-2-fluorophenyl)methyl]-4-ethylbenzamide
CID 63359701
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71869958
N-[(4-cyano-2-fluorophenyl)methyl]-4-(2-methylpropyl)benzamide
CID 86893384
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111459097
N-[(4-cyano-2-fluorophenyl)methyl]-4-methylpentanamide
CID 55191081
N-[(4-cyano-2-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 63359657
3-amino-N-[[6-(dimethylamino)-3-pyridinyl]methyl]propanamide;dihydrochloride
CID 119850314
N-[(4-cyano-2-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538113
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea (CID 56827507) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea is CN(C)c1ccc(CNC(=O)NCc2ccc(C#N)cc2F)cn1.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea?
The InChIKey is IACMUICVILHLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-23(2)16-6-4-13(9-20-16)10-21-17(24)22-11-14-5-3-12(8-19)7-15(14)18/h3-7,9H,10-11H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea?
1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea has a molecular weight of 327.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[[6-(dimethylamino)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 56827507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).