4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile

C20H18N4O — CID 53379722

IUPAC4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccc(C)c(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C20H18N4O/c1-13-3-4-14(2)17(11-13)19(25)18-9-10-22-20(24-18)23-16-7-5-15(12-21)6-8-16/h3-11,19,25H,1-2H3,(H,22,23,24)
InChIKeyXUQHLDHXESVTJO-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.79
Rot. Bonds4

About 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 53379722) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID53379722
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccc(C)c(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIInChI=1S/C20H18N4O/c1-13-3-4-14(2)17(11-13)19(25)18-9-10-22-20(24-18)23-16-7-5-15(12-21)6-8-16/h3-11,19,25H,1-2H3,(H,22,23,24)
InChIKeyXUQHLDHXESVTJO-UHFFFAOYSA-N
XLogP3.79
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (CID 53379722) is 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is Cc1ccc(C)c(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)c1.
What is the InChIKey of 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is XUQHLDHXESVTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-13-3-4-14(2)17(11-13)19(25)18-9-10-22-20(24-18)23-16-7-5-15(12-21)6-8-16/h3-11,19,25H,1-2H3,(H,22,23,24).
What are the key properties of 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 330.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,5-dimethylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 53379722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).