4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile

C21H21N5 — CID 112873203

IUPAC4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCN(Cc1ccccc1)c1cc(Nc2ccc(C#N)cc2)nc(C)n1
InChIInChI=1S/C21H21N5/c1-3-26(15-18-7-5-4-6-8-18)21-13-20(23-16(2)24-21)25-19-11-9-17(14-22)10-12-19/h4-13H,3,15H2,1-2H3,(H,23,24,25)
InChIKeyTXWDEYHVNHAYHF-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.43
Rot. Bonds6

About 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile

4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112873203) has the molecular formula C21H21N5 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112873203
Molecular FormulaC21H21N5
Molecular Weight343.43 g/mol
Exact Mass343.18
IUPAC Name4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCCN(Cc1ccccc1)c1cc(Nc2ccc(C#N)cc2)nc(C)n1
InChIInChI=1S/C21H21N5/c1-3-26(15-18-7-5-4-6-8-18)21-13-20(23-16(2)24-21)25-19-11-9-17(14-22)10-12-19/h4-13H,3,15H2,1-2H3,(H,23,24,25)
InChIKeyTXWDEYHVNHAYHF-UHFFFAOYSA-N
XLogP4.43
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 112860551
4-cyano-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296778
4-[[2-methyl-6-(N-methylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112877216
3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193394
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681
4-N-benzyl-4-N-ethyl-6-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112873175
4-N-benzyl-4-N-ethyl-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112873142
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
6-N-[4-(diethylamino)phenyl]-4-N,2-dimethyl-4-N-phenylpyrimidine-4,6-diamine
CID 112877193
6-[benzyl(ethyl)amino]-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109370607
4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877571
N-[4-[[6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112872267

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112873203) is 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile is CCN(Cc1ccccc1)c1cc(Nc2ccc(C#N)cc2)nc(C)n1.
What is the InChIKey of 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is TXWDEYHVNHAYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5/c1-3-26(15-18-7-5-4-6-8-18)21-13-20(23-16(2)24-21)25-19-11-9-17(14-22)10-12-19/h4-13H,3,15H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile?
4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 343.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112873203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).