4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile

C20H18N4O2 — CID 86577858

IUPAC4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H18N4O2/c1-20(25,15-5-9-17(26-2)10-6-15)18-11-12-22-19(24-18)23-16-7-3-14(13-21)4-8-16/h3-12,25H,1-2H3,(H,22,23,24)
InChIKeyMIZXKBCWRIJTPH-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.36
Rot. Bonds5

About 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 86577858) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID86577858
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C20H18N4O2/c1-20(25,15-5-9-17(26-2)10-6-15)18-11-12-22-19(24-18)23-16-7-3-14(13-21)4-8-16/h3-12,25H,1-2H3,(H,22,23,24)
InChIKeyMIZXKBCWRIJTPH-UHFFFAOYSA-N
XLogP3.36
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 488789
4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478571
4-[[4-[4-[(E)-2-cyanovinyl]-2-methyl-phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 6478572
4,5-Bis(4-methoxyphenyl)pyrimidin-2-amine
CID 3809552
4-{2-[(4-Methoxyphenyl)amino]pyrimidin-4-yl}benzonitrile
CID 24762004
2-[2-Amino-5-(4-methoxyphenyl)pyrimidin-4-yl]-5-methoxyphenol
CID 665723
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
1-(4-Methoxyphenyl)-1-(quinazolin-4-yl)ethanol
CID 10826594
2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol
CID 16739904
1-(4-Ethoxyphenyl)-1-quinazolin-4-ylethanol
CID 53385738
1-[4-(2-Aminopyrimidin-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 68519300

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile (CID 86577858) is 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile is COc1ccc(C(C)(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MIZXKBCWRIJTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-20(25,15-5-9-17(26-2)10-6-15)18-11-12-22-19(24-18)23-16-7-3-14(13-21)4-8-16/h3-12,25H,1-2H3,(H,22,23,24).
What are the key properties of 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 86577858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).