3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C22H23N5 — CID 112877795

IUPAC3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccc(C(C)(C)C)cc2)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C22H23N5/c1-15-24-20(26-18-10-8-17(9-11-18)22(2,3)4)13-21(25-15)27-19-7-5-6-16(12-19)14-23/h5-13H,1-4H3,(H2,24,25,26,27)
InChIKeyUFWCQYKDBJSYAC-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.44
Rot. Bonds4

About 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112877795) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112877795
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccc(C(C)(C)C)cc2)cc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C22H23N5/c1-15-24-20(26-18-10-8-17(9-11-18)22(2,3)4)13-21(25-15)27-19-7-5-6-16(12-19)14-23/h5-13H,1-4H3,(H2,24,25,26,27)
InChIKeyUFWCQYKDBJSYAC-UHFFFAOYSA-N
XLogP5.44
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
3-[(2-tert-butyl-6-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 80969827
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112868777
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
6-(4-tert-butylanilino)pyridine-2-carbonitrile
CID 64588460
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
N-(4-tert-butylphenyl)-2-(3-cyanoanilino)pyridine-4-carboxamide
CID 109177184
6-(4-tert-butylanilino)-N-(3-cyanophenyl)pyridine-3-carboxamide
CID 109163157
3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112879076
6-(3-cyanoanilino)-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 112848468

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112877795) is 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccc(C(C)(C)C)cc2)cc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is UFWCQYKDBJSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-15-24-20(26-18-10-8-17(9-11-18)22(2,3)4)13-21(25-15)27-19-7-5-6-16(12-19)14-23/h5-13H,1-4H3,(H2,24,25,26,27).
What are the key properties of 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 357.46 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112877795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).