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

C19H16N4O — CID 56664878

IUPAC4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccccc1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H16N4O/c1-13-4-2-3-5-16(13)18(24)17-10-11-21-19(23-17)22-15-8-6-14(12-20)7-9-15/h2-11,18,24H,1H3,(H,21,22,23)
InChIKeyDDRROHFYLIQAQC-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.48
Rot. Bonds4

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

4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 56664878) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID56664878
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccccc1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C19H16N4O/c1-13-4-2-3-5-16(13)18(24)17-10-11-21-19(23-17)22-15-8-6-14(12-20)7-9-15/h2-11,18,24H,1H3,(H,21,22,23)
InChIKeyDDRROHFYLIQAQC-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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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 56664878) is 4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is Cc1ccccc1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is DDRROHFYLIQAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O/c1-13-4-2-3-5-16(13)18(24)17-10-11-21-19(23-17)22-15-8-6-14(12-20)7-9-15/h2-11,18,24H,1H3,(H,21,22,23).
What are the key properties of 4-[[4-[hydroxy-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[hydroxy-(2-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-(2-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56664878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).