2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C19H16ClN5 — CID 112878078

IUPAC2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C19H16ClN5/c1-12-15(20)7-5-9-16(12)24-18-10-19(23-13(2)22-18)25-17-8-4-3-6-14(17)11-21/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeySAZRXKBIPICNOS-UHFFFAOYSA-N
MW349.83 g/mol
LogP5.11
Rot. Bonds4

About 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112878078) has the molecular formula C19H16ClN5 and a molecular weight of 349.83 g/mol. Its IUPAC name is 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112878078
Molecular FormulaC19H16ClN5
Molecular Weight349.83 g/mol
Exact Mass349.11
IUPAC Name2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2ccccc2C#N)cc(Nc2cccc(Cl)c2C)n1
InChIInChI=1S/C19H16ClN5/c1-12-15(20)7-5-9-16(12)24-18-10-19(23-13(2)22-18)25-17-8-4-3-6-14(17)11-21/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeySAZRXKBIPICNOS-UHFFFAOYSA-N
XLogP5.11
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.83
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112872762
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587
5-chloro-2-(3-chloro-2-methylanilino)benzonitrile
CID 63516498
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764
2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878544
N-[4-[[6-(2-cyanoanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878813
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
4-N-(3-chloro-2-methylphenyl)-6-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878059
N-(3-acetamidophenyl)-6-(2-cyanoanilino)-2-methylpyrimidine-4-carboxamide
CID 112850860

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112878078) is 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2ccccc2C#N)cc(Nc2cccc(Cl)c2C)n1.
What is the InChIKey of 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is SAZRXKBIPICNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5/c1-12-15(20)7-5-9-16(12)24-18-10-19(23-13(2)22-18)25-17-8-4-3-6-14(17)11-21/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 349.83 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112878078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).