4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile

C22H23N5 — CID 112938019

IUPAC4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCCCCN(C)c1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H23N5/c1-3-4-14-27(2)22-25-20(18-8-6-5-7-9-18)15-21(26-22)24-19-12-10-17(16-23)11-13-19/h5-13,15H,3-4,14H2,1-2H3,(H,24,25,26)
InChIKeyDPXNKGJCBZBCHL-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.00
Rot. Bonds7

About 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile

4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112938019) has the molecular formula C22H23N5 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112938019
Molecular FormulaC22H23N5
Molecular Weight357.46 g/mol
Exact Mass357.20
IUPAC Name4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCCCCN(C)c1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1
InChIInChI=1S/C22H23N5/c1-3-4-14-27(2)22-25-20(18-8-6-5-7-9-18)15-21(26-22)24-19-12-10-17(16-23)11-13-19/h5-13,15H,3-4,14H2,1-2H3,(H,24,25,26)
InChIKeyDPXNKGJCBZBCHL-UHFFFAOYSA-N
XLogP5.00
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-butyl-4-N-(4-methoxyphenyl)-2-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 112938004
2-N-butyl-4-N-(3,4-dimethoxyphenyl)-2-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 112938007
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
2-N,4-N-dibutyl-2-N-methyl-6-phenylpyrimidine-2,4-diamine
CID 112933584
2-N-butyl-2-N-methyl-6-phenyl-4-N-propylpyrimidine-2,4-diamine
CID 112932437
4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
4-[(2-heptan-4-yl-6-phenylpyrimidin-4-yl)amino]benzonitrile
CID 156544085
2-N-butyl-2-N-methyl-4-N-(2-methylpropyl)-6-phenylpyrimidine-2,4-diamine
CID 112933755
3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112936977
4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112932494
3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938145
2-N,2-N-diethyl-4-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937720

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile (CID 112938019) is 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile is CCCCN(C)c1nc(Nc2ccc(C#N)cc2)cc(-c2ccccc2)n1.
What is the InChIKey of 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DPXNKGJCBZBCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5/c1-3-4-14-27(2)22-25-20(18-8-6-5-7-9-18)15-21(26-22)24-19-12-10-17(16-23)11-13-19/h5-13,15H,3-4,14H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 357.46 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[butyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112938019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).