4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile

C22H16N4S — CID 25114984

IUPAC4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(Sc2ccc3ccccc3c2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H16N4S/c1-15-12-21(27-20-11-8-17-4-2-3-5-18(17)13-20)26-22(24-15)25-19-9-6-16(14-23)7-10-19/h2-13H,1H3,(H,24,25,26)
InChIKeyQFYLJYPNHZSNJB-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.70
Rot. Bonds4

About 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile

4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 25114984) has the molecular formula C22H16N4S and a molecular weight of 368.47 g/mol. Its IUPAC name is 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile
PubChem CID25114984
Molecular FormulaC22H16N4S
Molecular Weight368.47 g/mol
Exact Mass368.11
IUPAC Name4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile
SMILESCc1cc(Sc2ccc3ccccc3c2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C22H16N4S/c1-15-12-21(27-20-11-8-17-4-2-3-5-18(17)13-20)26-22(24-15)25-19-9-6-16(14-23)7-10-19/h2-13H,1H3,(H,24,25,26)
InChIKeyQFYLJYPNHZSNJB-UHFFFAOYSA-N
XLogP5.70
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-dimethyl-6-naphthalen-2-ylsulfanylpyrimidin-2-amine
CID 80884550
4-[[4-methyl-6-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112931853
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339
2-anilino-N-(4-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334618
4-[[4-(4-tert-butylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929265
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
2-(4-cyanoanilino)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336829
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
4-[[4-(4-ethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112928708
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
4-[[4-methyl-6-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 112932340
4-[[4-(dipropylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112926360

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile (CID 25114984) is 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile is Cc1cc(Sc2ccc3ccccc3c2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is QFYLJYPNHZSNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4S/c1-15-12-21(27-20-11-8-17-4-2-3-5-18(17)13-20)26-22(24-15)25-19-9-6-16(14-23)7-10-19/h2-13H,1H3,(H,24,25,26).
What are the key properties of 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 368.47 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-naphthalen-2-ylsulfanylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 25114984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).