2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile

C22H23N5 — CID 112881662

IUPAC2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCC(C)CCNc1cc(Nc2ccccc2C#N)nc(-c2ccccc2)n1
InChIInChI=1S/C22H23N5/c1-16(2)12-13-24-20-14-21(25-19-11-7-6-10-18(19)15-23)27-22(26-20)17-8-4-3-5-9-17/h3-11,14,16H,12-13H2,1-2H3,(H2,24,25,26,27)
InChIKeyKFJMPNZLUNTCHN-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.22
Rot. Bonds7

About 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile

2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112881662) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112881662
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCC(C)CCNc1cc(Nc2ccccc2C#N)nc(-c2ccccc2)n1
InChIInChI=1S/C22H23N5/c1-16(2)12-13-24-20-14-21(25-19-11-7-6-10-18(19)15-23)27-22(26-20)17-8-4-3-5-9-17/h3-11,14,16H,12-13H2,1-2H3,(H2,24,25,26,27)
InChIKeyKFJMPNZLUNTCHN-UHFFFAOYSA-N
XLogP5.22
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(2-methoxyethylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112880366
2-[[2-phenyl-6-(propan-2-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112879414
4-N-cyclopentyl-6-N-(3-methylbutyl)-2-phenylpyrimidine-4,6-diamine
CID 112880067
2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760760
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
6-hydrazinyl-N-(4-methylpentyl)-2-phenylpyrimidin-4-amine
CID 115916187
4-N-(2-methylphenyl)-2-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 112879241
6-N-(2-methoxyethyl)-2-phenyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112880306
6-(2-cyanoanilino)-N,N-diethyl-2-phenylpyrimidine-4-carboxamide
CID 112854264
6-(2-cyanoanilino)-N-(2-methoxyethyl)-2-phenylpyrimidine-4-carboxamide
CID 112853277
N-(2-cyanophenyl)-2-phenyl-6-(propylamino)pyrimidine-4-carboxamide
CID 112851336
2-methyl-6-N-(3-methylbutyl)-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112876216

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112881662) is 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile is CC(C)CCNc1cc(Nc2ccccc2C#N)nc(-c2ccccc2)n1.
What is the InChIKey of 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is KFJMPNZLUNTCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-16(2)12-13-24-20-14-21(25-19-11-7-6-10-18(19)15-23)27-22(26-20)17-8-4-3-5-9-17/h3-11,14,16H,12-13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile?
2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 357.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112881662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).