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

C19H16N4O2 — CID 56664879

IUPAC4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H16N4O2/c1-25-16-8-4-14(5-9-16)18(24)17-10-11-21-19(23-17)22-15-6-2-13(12-20)3-7-15/h2-11,18,24H,1H3,(H,21,22,23)
InChIKeyLODBLQXGKDSFHP-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.18
Rot. Bonds5

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

4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 56664879) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID56664879
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H16N4O2/c1-25-16-8-4-14(5-9-16)18(24)17-10-11-21-19(23-17)22-15-6-2-13(12-20)3-7-15/h2-11,18,24H,1H3,(H,21,22,23)
InChIKeyLODBLQXGKDSFHP-UHFFFAOYSA-N
XLogP3.18
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 56664879) is 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is COc1ccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is LODBLQXGKDSFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-25-16-8-4-14(5-9-16)18(24)17-10-11-21-19(23-17)22-15-6-2-13(12-20)3-7-15/h2-11,18,24H,1H3,(H,21,22,23).
What are the key properties of 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[hydroxy-(4-methoxyphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56664879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).