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

C16H19N5 — CID 112908648

IUPAC3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(NCC(C)C)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C16H19N5/c1-11(2)10-18-15-7-12(3)19-16(21-15)20-14-6-4-5-13(8-14)9-17/h4-8,11H,10H2,1-3H3,(H2,18,19,20,21)
InChIKeyXLYYACIUEQADTR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.47
Rot. Bonds5

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

3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112908648) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112908648
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(NCC(C)C)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C16H19N5/c1-11(2)10-18-15-7-12(3)19-16(21-15)20-14-6-4-5-13(8-14)9-17/h4-8,11H,10H2,1-3H3,(H2,18,19,20,21)
InChIKeyXLYYACIUEQADTR-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112920155
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328
3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112908070
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000
2-N-(4-fluorophenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908574
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
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-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
2-N-(4-ethoxyphenyl)-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908592
3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918663
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile (CID 112908648) is 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(NCC(C)C)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is XLYYACIUEQADTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-11(2)10-18-15-7-12(3)19-16(21-15)20-14-6-4-5-13(8-14)9-17/h4-8,11H,10H2,1-3H3,(H2,18,19,20,21).
What are the key properties of 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112908648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).