4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

C19H15FN4O — CID 56668300

IUPAC4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1C(O)c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O/c1-12-11-22-19(23-16-8-2-13(10-21)3-9-16)24-17(12)18(25)14-4-6-15(20)7-5-14/h2-9,11,18,25H,1H3,(H,22,23,24)
InChIKeyBKWSZVLVDIRZKT-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.62
Rot. Bonds4

About 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 56668300) has the molecular formula C19H15FN4O and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID56668300
Molecular FormulaC19H15FN4O
Molecular Weight334.35 g/mol
Exact Mass334.12
IUPAC Name4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1C(O)c1ccc(F)cc1
InChIInChI=1S/C19H15FN4O/c1-12-11-22-19(23-16-8-2-13(10-21)3-9-16)24-17(12)18(25)14-4-6-15(20)7-5-14/h2-9,11,18,25H,1H3,(H,22,23,24)
InChIKeyBKWSZVLVDIRZKT-UHFFFAOYSA-N
XLogP3.62
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-[hydroxy-(2-methylphenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 56675190
4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 56664880
4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 86578057
4-[[4-[4-(4-fluorophenyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
CID 134816495
2-(4-cyanoanilino)-N-(4-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336944
4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
CID 75203725
4-[[4-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112920828
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 44576555
5-[[4,6-bis(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]pyridine-2-carbonitrile;hydrochloride
CID 62707276
4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
CID 90052289
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 56668300) is 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1C(O)c1ccc(F)cc1.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BKWSZVLVDIRZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O/c1-12-11-22-19(23-16-8-2-13(10-21)3-9-16)24-17(12)18(25)14-4-6-15(20)7-5-14/h2-9,11,18,25H,1H3,(H,22,23,24).
What are the key properties of 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 334.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56668300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).