2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C20H19N5O — CID 112878544

IUPAC2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(C)cc1Nc1cc(Nc2ccccc2C#N)nc(C)n1
InChIInChI=1S/C20H19N5O/c1-13-8-9-18(26-3)17(10-13)25-20-11-19(22-14(2)23-20)24-16-7-5-4-6-15(16)12-21/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyUNYZTGWJCRGNJN-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.46
Rot. Bonds5

About 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112878544) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112878544
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(C)cc1Nc1cc(Nc2ccccc2C#N)nc(C)n1
InChIInChI=1S/C20H19N5O/c1-13-8-9-18(26-3)17(10-13)25-20-11-19(22-14(2)23-20)24-16-7-5-4-6-15(16)12-21/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKeyUNYZTGWJCRGNJN-UHFFFAOYSA-N
XLogP4.46
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxy-5-methylanilino)-6-methylpyridine-4-carbonitrile
CID 114765717
4-N-(2-methoxy-5-methylphenyl)-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112877102
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764
2-[[2-(2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930539
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-[[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930367
N-(2-cyanophenyl)-6-(2-methoxy-5-methylanilino)pyridazine-3-carboxamide
CID 109129563
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
6-N-(4-ethylphenyl)-4-N-(2-methoxy-5-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 112877582
2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112868587

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112878544) is 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is COc1ccc(C)cc1Nc1cc(Nc2ccccc2C#N)nc(C)n1.
What is the InChIKey of 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is UNYZTGWJCRGNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-13-8-9-18(26-3)17(10-13)25-20-11-19(22-14(2)23-20)24-16-7-5-4-6-15(16)12-21/h4-11H,1-3H3,(H2,22,23,24,25).
What are the key properties of 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-methoxy-5-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112878544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).