2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

C17H14FN5O2 — CID 157336252

IUPAC2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC2=NCCCN2)c1-c1ccnc(F)c1
InChIInChI=1S/C17H14FN5O2/c1-19-11-3-4-12(24)15(14(11)10-5-8-20-13(18)9-10)16(25)23-17-21-6-2-7-22-17/h3-5,8-9,24H,2,6-7H2,(H2,21,22,23,25)
InChIKeyBFWHNZDRGCDVEN-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.22
Rot. Bonds2

About 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide

2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (PubChem CID 157336252) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
PubChem CID157336252
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide
SMILES[C-]#[N+]c1ccc(O)c(C(=O)NC2=NCCCN2)c1-c1ccnc(F)c1
InChIInChI=1S/C17H14FN5O2/c1-19-11-3-4-12(24)15(14(11)10-5-8-20-13(18)9-10)16(25)23-17-21-6-2-7-22-17/h3-5,8-9,24H,2,6-7H2,(H2,21,22,23,25)
InChIKeyBFWHNZDRGCDVEN-UHFFFAOYSA-N
XLogP2.22
TPSA90.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide 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 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The IUPAC name of 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide (CID 157336252) is 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide.
What is the SMILES notation for 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The canonical SMILES for 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is [C-]#[N+]c1ccc(O)c(C(=O)NC2=NCCCN2)c1-c1ccnc(F)c1.
What is the InChIKey of 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
The InChIKey is BFWHNZDRGCDVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-19-11-3-4-12(24)15(14(11)10-5-8-20-13(18)9-10)16(25)23-17-21-6-2-7-22-17/h3-5,8-9,24H,2,6-7H2,(H2,21,22,23,25).
What are the key properties of 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide?
2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide has a molecular weight of 339.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-pyridinyl)-6-hydroxy-3-isocyano-N-(1,4,5,6-tetrahydropyrimidin-2-yl)benzamide is sourced from PubChem (CID 157336252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).