4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile

C19H16N4O — CID 56675188

IUPAC4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H16N4O/c1-13-3-2-4-15(11-13)18(24)17-9-10-21-19(23-17)22-16-7-5-14(12-20)6-8-16/h2-11,18,24H,1H3,(H,21,22,23)
InChIKeyPUZNOMHELJNEPG-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.48
Rot. Bonds4

About 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 56675188) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID56675188
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C19H16N4O/c1-13-3-2-4-15(11-13)18(24)17-9-10-21-19(23-17)22-16-7-5-14(12-20)6-8-16/h2-11,18,24H,1H3,(H,21,22,23)
InChIKeyPUZNOMHELJNEPG-UHFFFAOYSA-N
XLogP3.48
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile
CID 91462523
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
CID 162672005
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
4-[[4-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]amino]benzonitrile
CID 112898145
4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112890119
4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 162669171
[6-[hydroxy-(3-methylphenyl)methyl]-2-pyridinyl]-(3-methylphenyl)methanol
CID 175901613
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 56675188) is 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is Cc1cccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PUZNOMHELJNEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-13-3-2-4-15(11-13)18(24)17-9-10-21-19(23-17)22-16-7-5-14(12-20)6-8-16/h2-11,18,24H,1H3,(H,21,22,23).
What are the key properties of 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56675188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).