1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea

C16H19FN4O2 — CID 138025967

IUPAC1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea
SMILESCN(C)Cc1cc(NC(=O)NCc2c(O)cccc2F)ccn1
InChIInChI=1S/C16H19FN4O2/c1-21(2)10-12-8-11(6-7-18-12)20-16(23)19-9-13-14(17)4-3-5-15(13)22/h3-8,22H,9-10H2,1-2H3,(H2,18,19,20,23)
InChIKeyXAYWWGWWULKFRH-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.31
Rot. Bonds5

About 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea

1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea (PubChem CID 138025967) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea
PubChem CID138025967
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea
SMILESCN(C)Cc1cc(NC(=O)NCc2c(O)cccc2F)ccn1
InChIInChI=1S/C16H19FN4O2/c1-21(2)10-12-8-11(6-7-18-12)20-16(23)19-9-13-14(17)4-3-5-15(13)22/h3-8,22H,9-10H2,1-2H3,(H2,18,19,20,23)
InChIKeyXAYWWGWWULKFRH-UHFFFAOYSA-N
XLogP2.31
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea (CID 138025967) is 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea is CN(C)Cc1cc(NC(=O)NCc2c(O)cccc2F)ccn1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea?
The InChIKey is XAYWWGWWULKFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-21(2)10-12-8-11(6-7-18-12)20-16(23)19-9-13-14(17)4-3-5-15(13)22/h3-8,22H,9-10H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea?
1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea has a molecular weight of 318.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-pyridinyl]-3-[(2-fluoro-6-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 138025967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).