1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea

C17H21FN4O2 — CID 111116864

IUPAC1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
SMILESCC(NC(=O)Nc1ccc(N(C)C)nc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O2/c1-11(16(23)12-4-6-13(18)7-5-12)20-17(24)21-14-8-9-15(19-10-14)22(2)3/h4-11,16,23H,1-3H3,(H2,20,21,24)
InChIKeyVLCNKVALLPCUMC-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.53
Rot. Bonds5

About 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea

1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea (PubChem CID 111116864) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
PubChem CID111116864
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
SMILESCC(NC(=O)Nc1ccc(N(C)C)nc1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H21FN4O2/c1-11(16(23)12-4-6-13(18)7-5-12)20-17(24)21-14-8-9-15(19-10-14)22(2)3/h4-11,16,23H,1-3H3,(H2,20,21,24)
InChIKeyVLCNKVALLPCUMC-UHFFFAOYSA-N
XLogP2.53
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111115072
1-[6-(dimethylamino)-3-pyridinyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111473738
N-[(2S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 30294717
1-(2,6-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116785
1-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(2-methoxyphenyl)urea
CID 95979768
1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116794
1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 95979765
1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 95979762
1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(2-pyridin-2-ylethyl)urea
CID 95316769
1-(2,4-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116714
1-(4-chloro-2-fluorophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116756
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 96516344

Frequently Asked Questions

What is the IUPAC name of 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea (CID 111116864) is 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea is CC(NC(=O)Nc1ccc(N(C)C)nc1)C(O)c1ccc(F)cc1.
What is the InChIKey of 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The InChIKey is VLCNKVALLPCUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11(16(23)12-4-6-13(18)7-5-12)20-17(24)21-14-8-9-15(19-10-14)22(2)3/h4-11,16,23H,1-3H3,(H2,20,21,24).
What are the key properties of 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea has a molecular weight of 332.38 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 111116864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).