N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide

C17H13ClFN5O — CID 86766750

IUPACN-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide
SMILESCN(c1cncnc1)c1cc(C(=O)Nc2cccc(Cl)n2)ccc1F
InChIInChI=1S/C17H13ClFN5O/c1-24(12-8-20-10-21-9-12)14-7-11(5-6-13(14)19)17(25)23-16-4-2-3-15(18)22-16/h2-10H,1H3,(H,22,23,25)
InChIKeyREEDXIZQVOCVDO-UHFFFAOYSA-N
MW357.78 g/mol
LogP3.68
Rot. Bonds4

About N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide

N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide (PubChem CID 86766750) has the molecular formula C17H13ClFN5O and a molecular weight of 357.78 g/mol. Its IUPAC name is N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide.

Molecular Properties

Compound NameN-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide
PubChem CID86766750
Molecular FormulaC17H13ClFN5O
Molecular Weight357.78 g/mol
Exact Mass357.08
IUPAC NameN-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide
SMILESCN(c1cncnc1)c1cc(C(=O)Nc2cccc(Cl)n2)ccc1F
InChIInChI=1S/C17H13ClFN5O/c1-24(12-8-20-10-21-9-12)14-7-11(5-6-13(14)19)17(25)23-16-4-2-3-15(18)22-16/h2-10H,1H3,(H,22,23,25)
InChIKeyREEDXIZQVOCVDO-UHFFFAOYSA-N
XLogP3.68
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide?
The IUPAC name of N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide (CID 86766750) is N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide.
What is the SMILES notation for N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide?
The canonical SMILES for N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide is CN(c1cncnc1)c1cc(C(=O)Nc2cccc(Cl)n2)ccc1F.
What is the InChIKey of N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide?
The InChIKey is REEDXIZQVOCVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O/c1-24(12-8-20-10-21-9-12)14-7-11(5-6-13(14)19)17(25)23-16-4-2-3-15(18)22-16/h2-10H,1H3,(H,22,23,25).
What are the key properties of N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide?
N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide has a molecular weight of 357.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide is sourced from PubChem (CID 86766750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).