4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile

C16H12N6O — CID 59475730

IUPAC4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1
InChIInChI=1S/C16H12N6O/c17-8-14-7-12(4-5-18-14)15-19-10-20-16(22-15)21-13-3-1-2-11(6-13)9-23/h1-7,10,23H,9H2,(H,19,20,21,22)
InChIKeyOBQHAYSKMLMRQY-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.04
Rot. Bonds4

About 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile

4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile (PubChem CID 59475730) has the molecular formula C16H12N6O and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile
PubChem CID59475730
Molecular FormulaC16H12N6O
Molecular Weight304.31 g/mol
Exact Mass304.11
IUPAC Name4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1
InChIInChI=1S/C16H12N6O/c17-8-14-7-12(4-5-18-14)15-19-10-20-16(22-15)21-13-3-1-2-11(6-13)9-23/h1-7,10,23H,9H2,(H,19,20,21,22)
InChIKeyOBQHAYSKMLMRQY-UHFFFAOYSA-N
XLogP2.04
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile (CID 59475730) is 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile is N#Cc1cc(-c2ncnc(Nc3cccc(CO)c3)n2)ccn1.
What is the InChIKey of 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile?
The InChIKey is OBQHAYSKMLMRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O/c17-8-14-7-12(4-5-18-14)15-19-10-20-16(22-15)21-13-3-1-2-11(6-13)9-23/h1-7,10,23H,9H2,(H,19,20,21,22).
What are the key properties of 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile?
4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile has a molecular weight of 304.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 59475730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).