2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile

C16H16N4O — CID 15956122

IUPAC2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2ncccn2)ccc1C#N
InChIInChI=1S/C16H16N4O/c1-12(2)6-9-21-15-10-14(5-4-13(15)11-17)20-16-18-7-3-8-19-16/h3-8,10H,9H2,1-2H3,(H,18,19,20)
InChIKeyYQGOUSSTHKBBGB-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.44
Rot. Bonds5

About 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile

2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile (PubChem CID 15956122) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile
PubChem CID15956122
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2ncccn2)ccc1C#N
InChIInChI=1S/C16H16N4O/c1-12(2)6-9-21-15-10-14(5-4-13(15)11-17)20-16-18-7-3-8-19-16/h3-8,10H,9H2,1-2H3,(H,18,19,20)
InChIKeyYQGOUSSTHKBBGB-UHFFFAOYSA-N
XLogP3.44
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Methoxypyrimidin-2-Yl)amino]-2-[(3-Methylbut-2-En-1-Yl)oxy]benzonitrile
CID 16074556
Etravirine impurity 5
CID 486382
4-[5-Amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 486395
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-Chloro-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
CID 486390
4-[[4-(2,4,6-Trimethylphenoxy)-2-pyrimidinyl]amino]benzonitrile
CID 488767
2-(3-Methylbut-2-enoxy)-4-(2-pyridylamino)benzonitrile
CID 15956117
4-methoxy-N-(4-methyl-3-(3-methylbut-2-enyloxy)phenyl)pyrimidin-2-amine
CID 15956126
4-({6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-YL}oxy)-3,5-dimethylbenzonitrile
CID 486367
4-Amino-2-(3-methoxyanilino)-5-pyrimidinecarbonitrile
CID 2816559

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile?
The IUPAC name of 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile (CID 15956122) is 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile.
What is the SMILES notation for 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile?
The canonical SMILES for 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile is CC(C)=CCOc1cc(Nc2ncccn2)ccc1C#N.
What is the InChIKey of 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile?
The InChIKey is YQGOUSSTHKBBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-12(2)6-9-21-15-10-14(5-4-13(15)11-17)20-16-18-7-3-8-19-16/h3-8,10H,9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile?
2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enoxy)-4-(pyrimidin-2-ylamino)benzonitrile is sourced from PubChem (CID 15956122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).