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

C15H17N5 — CID 112883798

IUPAC2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCC(C)Nc1nccc(Nc2ccccc2C#N)n1
InChIInChI=1S/C15H17N5/c1-3-11(2)18-15-17-9-8-14(20-15)19-13-7-5-4-6-12(13)10-16/h4-9,11H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyKDFYVAXPERGOFD-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.30
Rot. Bonds5

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

2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112883798) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112883798
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCC(C)Nc1nccc(Nc2ccccc2C#N)n1
InChIInChI=1S/C15H17N5/c1-3-11(2)18-15-17-9-8-14(20-15)19-13-7-5-4-6-12(13)10-16/h4-9,11H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyKDFYVAXPERGOFD-UHFFFAOYSA-N
XLogP3.30
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112909221
2-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904858
2-[[2-(2,6-diethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903264
2-[[2-(2-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112901878
2-N-butan-2-yl-4-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883783
2-N,4-N-di(butan-2-yl)pyrimidine-2,4-diamine
CID 112883470
2-(butan-2-ylamino)benzonitrile
CID 43178639
2-[[2-(2,3-dimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112902763
4-[[4-(2-cyanoanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 71499634
2-[[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112893660
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
2-[[2-(N-ethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112903013

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112883798) is 2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile is CCC(C)Nc1nccc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is KDFYVAXPERGOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-3-11(2)18-15-17-9-8-14(20-15)19-13-7-5-4-6-12(13)10-16/h4-9,11H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-(butan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 267.34 g/mol, XLogP of 3.30, 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)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112883798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).