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

C21H21N5 — CID 124750224

IUPAC3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCC[C@H](C)Nc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H21N5/c1-3-15(2)23-21-25-19(17-9-5-4-6-10-17)13-20(26-21)24-18-11-7-8-16(12-18)14-22/h4-13,15H,3H2,1-2H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyVHPHTDMXNGSVQH-HNNXBMFYSA-N
MW343.43 g/mol
LogP4.97
Rot. Bonds6

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

3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 124750224) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
PubChem CID124750224
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
SMILESCC[C@H](C)Nc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C21H21N5/c1-3-15(2)23-21-25-19(17-9-5-4-6-10-17)13-20(26-21)24-18-11-7-8-16(12-18)14-22/h4-13,15H,3H2,1-2H3,(H2,23,24,25,26)/t15-/m0/s1
InChIKeyVHPHTDMXNGSVQH-HNNXBMFYSA-N
XLogP4.97
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208
N-[4-[[2-(butan-2-ylamino)-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112934051
N-[4-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 124748906
3-[[6-phenyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112937338
3-[[2-(N-methylanilino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112938145
3-[[2-[benzyl(methyl)amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112936977
4-[[6-phenyl-2-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112932629
4-N-(3-bromophenyl)-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932901
3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881724
4-[[2-(butylamino)-6-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112933699
4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine
CID 112933968
2-N-butan-2-yl-4-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934005

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile (CID 124750224) is 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile is CC[C@H](C)Nc1nc(Nc2cccc(C#N)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is VHPHTDMXNGSVQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5/c1-3-15(2)23-21-25-19(17-9-5-4-6-10-17)13-20(26-21)24-18-11-7-8-16(12-18)14-22/h4-13,15H,3H2,1-2H3,(H2,23,24,25,26)/t15-/m0/s1.
What are the key properties of 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile?
3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 124750224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).