3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile

C15H15N5 — CID 112908070

IUPAC3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESC=CCNc1nc(C)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N5/c1-3-7-17-15-18-11(2)8-14(20-15)19-13-6-4-5-12(9-13)10-16/h3-6,8-9H,1,7H2,2H3,(H2,17,18,19,20)
InChIKeyDODGDIHCIILKGJ-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.00
Rot. Bonds5

About 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile

3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112908070) has the molecular formula C15H15N5 and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112908070
Molecular FormulaC15H15N5
Molecular Weight265.32 g/mol
Exact Mass265.13
IUPAC Name3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESC=CCNc1nc(C)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N5/c1-3-7-17-15-18-11(2)8-14(20-15)19-13-6-4-5-12(9-13)10-16/h3-6,8-9H,1,7H2,2H3,(H2,17,18,19,20)
InChIKeyDODGDIHCIILKGJ-UHFFFAOYSA-N
XLogP3.00
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663
methyl 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112908027
3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921451
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112908648
4-N-(4-chlorophenyl)-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907997
4-N-(4-bromophenyl)-6-methyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112908006
6-methyl-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
CID 112907684
3-[[2-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930211
3-[[4-(3-chloro-4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930175
3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112920155

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112908070) is 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile is C=CCNc1nc(C)cc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DODGDIHCIILKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5/c1-3-7-17-15-18-11(2)8-14(20-15)19-13-6-4-5-12(9-13)10-16/h3-6,8-9H,1,7H2,2H3,(H2,17,18,19,20).
What are the key properties of 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile?
3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 265.32 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112908070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).