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

C22H23N5 — CID 112929265

IUPAC4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(C(C)(C)C)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H23N5/c1-15-13-20(25-18-11-7-17(8-12-18)22(2,3)4)27-21(24-15)26-19-9-5-16(14-23)6-10-19/h5-13H,1-4H3,(H2,24,25,26,27)
InChIKeyMPGYNPSKTRJZMN-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.44
Rot. Bonds4

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

4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112929265) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112929265
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(Nc2ccc(C(C)(C)C)cc2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H23N5/c1-15-13-20(25-18-11-7-17(8-12-18)22(2,3)4)27-21(24-15)26-19-9-5-16(14-23)6-10-19/h5-13H,1-4H3,(H2,24,25,26,27)
InChIKeyMPGYNPSKTRJZMN-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

4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
4-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112932340
4-N-tert-butyl-2-N-(4-tert-butylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112924662
4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932034
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
2-N-(4-tert-butylphenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929285
4-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930011

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112929265) is 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cc(Nc2ccc(C(C)(C)C)cc2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is MPGYNPSKTRJZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-15-13-20(25-18-11-7-17(8-12-18)22(2,3)4)27-21(24-15)26-19-9-5-16(14-23)6-10-19/h5-13H,1-4H3,(H2,24,25,26,27).
What are the key properties of 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-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 4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112929265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).