4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile

C17H12FN5 — CID 15316646

IUPAC4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)nc2)c2cncnc2)cc1
InChIInChI=1S/C17H12FN5/c18-17-6-3-14(8-22-17)11-23(16-9-20-12-21-10-16)15-4-1-13(7-19)2-5-15/h1-6,8-10,12H,11H2
InChIKeyFPGUGGSFVSJHNL-UHFFFAOYSA-N
MW305.32 g/mol
LogP3.22
Rot. Bonds4

About 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile

4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile (PubChem CID 15316646) has the molecular formula C17H12FN5 and a molecular weight of 305.32 g/mol. Its IUPAC name is 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile.

Molecular Properties

Compound Name4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile
PubChem CID15316646
Molecular FormulaC17H12FN5
Molecular Weight305.32 g/mol
Exact Mass305.11
IUPAC Name4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc(F)nc2)c2cncnc2)cc1
InChIInChI=1S/C17H12FN5/c18-17-6-3-14(8-22-17)11-23(16-9-20-12-21-10-16)15-4-1-13(7-19)2-5-15/h1-6,8-10,12H,11H2
InChIKeyFPGUGGSFVSJHNL-UHFFFAOYSA-N
XLogP3.22
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
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 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The IUPAC name of 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile (CID 15316646) is 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile.
What is the SMILES notation for 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The canonical SMILES for 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile is N#Cc1ccc(N(Cc2ccc(F)nc2)c2cncnc2)cc1.
What is the InChIKey of 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile?
The InChIKey is FPGUGGSFVSJHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5/c18-17-6-3-14(8-22-17)11-23(16-9-20-12-21-10-16)15-4-1-13(7-19)2-5-15/h1-6,8-10,12H,11H2.
What are the key properties of 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile?
4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile has a molecular weight of 305.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-3-pyridinyl)methyl-pyrimidin-5-ylamino]benzonitrile is sourced from PubChem (CID 15316646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).