2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile

C16H19N5 — CID 112909221

IUPAC2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCC(C)Nc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C16H19N5/c1-4-11(2)18-16-19-12(3)9-15(21-16)20-14-8-6-5-7-13(14)10-17/h5-9,11H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeyIVZVBNUBFSXUJO-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.61
Rot. Bonds5

About 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile

2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112909221) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112909221
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCC(C)Nc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C16H19N5/c1-4-11(2)18-16-19-12(3)9-15(21-16)20-14-8-6-5-7-13(14)10-17/h5-9,11H,4H2,1-3H3,(H2,18,19,20,21)
InChIKeyIVZVBNUBFSXUJO-UHFFFAOYSA-N
XLogP3.61
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112883798
2-N-butan-2-yl-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112909147
2-N-butan-2-yl-6-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112909173
2-[[6-methyl-2-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929004
2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929147
2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112925575
2-[[4-(2,6-diethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929134
2-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112924739
2-[[6-methyl-2-(2-methyl-6-propan-2-ylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112929185
2-[[2-(3,5-dichloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932226
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112909221) is 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile is CCC(C)Nc1nc(C)cc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is IVZVBNUBFSXUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-4-11(2)18-16-19-12(3)9-15(21-16)20-14-8-6-5-7-13(14)10-17/h5-9,11H,4H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112909221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).