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

C22H22N4O — CID 56657910

IUPAC4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(C)c1ccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C22H22N4O/c1-22(2,3)17-8-6-16(7-9-17)20(27)19-12-13-24-21(26-19)25-18-10-4-15(14-23)5-11-18/h4-13,20,27H,1-3H3,(H,24,25,26)
InChIKeyBDTLNKPYNNCQEK-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.47
Rot. Bonds4

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

4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 56657910) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID56657910
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile
SMILESCC(C)(C)c1ccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C22H22N4O/c1-22(2,3)17-8-6-16(7-9-17)20(27)19-12-13-24-21(26-19)25-18-10-4-15(14-23)5-11-18/h4-13,20,27H,1-3H3,(H,24,25,26)
InChIKeyBDTLNKPYNNCQEK-UHFFFAOYSA-N
XLogP4.47
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-ol
CID 11523411
(3R)-5-[2-[5-[dideuterio(hydroxy)methyl]-2-methylanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 145976657
2-(4-(2-Hydroxyethyl)phenylamino)-4-phenylpyrimidine-5-carbonitrile
CID 18516919
1-(3-Fluorophenyl)-2-[[2-(4-methylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824393
(1R)-1-phenyl-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 44204624
(1R)-1-phenyl-2-[[6-(4-propan-2-ylphenyl)pyrimidin-4-yl]amino]ethanol
CID 44204626
2-[[2-[3-[4-[(Dimethylamino)methyl]phenyl]anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 44530121
3-[[4-[[2-Hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530268
3-[[4-[[2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530272
2-[[2-(4-Methylanilino)pyrimidin-4-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530275
2-[(2-Anilinopyrimidin-4-yl)amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44530280
3-[[4-[[2-Hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-2-yl]amino]benzonitrile
CID 44530282

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile (CID 56657910) is 4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is CC(C)(C)c1ccc(C(O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is BDTLNKPYNNCQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-22(2,3)17-8-6-16(7-9-17)20(27)19-12-13-24-21(26-19)25-18-10-4-15(14-23)5-11-18/h4-13,20,27H,1-3H3,(H,24,25,26).
What are the key properties of 4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(4-tert-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 358.45 g/mol, XLogP of 4.47, 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-butylphenyl)-hydroxymethyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56657910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).