4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile

C15H17N5 — CID 112899790

IUPAC4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(C)Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N5/c1-15(2,3)20-13-8-9-17-14(19-13)18-12-6-4-11(10-16)5-7-12/h4-9H,1-3H3,(H2,17,18,19,20)
InChIKeyFORRWLDFNPPNKF-UHFFFAOYSA-N
MW267.34 g/mol
LogP3.30
Rot. Bonds3

About 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 112899790) has the molecular formula C15H17N5 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
PubChem CID112899790
Molecular FormulaC15H17N5
Molecular Weight267.34 g/mol
Exact Mass267.15
IUPAC Name4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(C)Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C15H17N5/c1-15(2,3)20-13-8-9-17-14(19-13)18-12-6-4-11(10-16)5-7-12/h4-9H,1-3H3,(H2,17,18,19,20)
InChIKeyFORRWLDFNPPNKF-UHFFFAOYSA-N
XLogP3.30
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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

4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
4-[[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112892516
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[4-(4-iodo-2,6-dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 58719821
4-N-tert-butyl-2-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899778
4-[[4-[(3-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112890119
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
4-[[4-(2-ethoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112904860
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile (CID 112899790) is 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile is CC(C)(C)Nc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FORRWLDFNPPNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5/c1-15(2,3)20-13-8-9-17-14(19-13)18-12-6-4-11(10-16)5-7-12/h4-9H,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 267.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112899790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).