3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C19H16ClN5O — CID 112878241

IUPAC3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(Cl)cc1Nc1cc(Nc2cccc(C#N)c2)nc(C)n1
InChIInChI=1S/C19H16ClN5O/c1-12-22-18(24-15-5-3-4-13(8-15)11-21)10-19(23-12)25-16-9-14(20)6-7-17(16)26-2/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyCBIGGUBJASTKPX-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.81
Rot. Bonds5

About 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile

3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112878241) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112878241
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(Cl)cc1Nc1cc(Nc2cccc(C#N)c2)nc(C)n1
InChIInChI=1S/C19H16ClN5O/c1-12-22-18(24-15-5-3-4-13(8-15)11-21)10-19(23-12)25-16-9-14(20)6-7-17(16)26-2/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyCBIGGUBJASTKPX-UHFFFAOYSA-N
XLogP4.81
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930338
3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878212
4-N-(5-chloro-2-methoxyphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876894
4-N-(5-chloro-2-methoxyphenyl)-6-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877874
6-(5-chloro-2-methoxyanilino)-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 112850402
4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877975
4-N-(5-chloro-2-methoxyphenyl)-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 80762755
2-(5-chloro-2-methoxyanilino)-N-(3-cyanophenyl)pyridine-4-carboxamide
CID 109177849
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878235
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
3-[[2-methyl-6-(2-phenoxyanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112879076

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112878241) is 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is COc1ccc(Cl)cc1Nc1cc(Nc2cccc(C#N)c2)nc(C)n1.
What is the InChIKey of 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is CBIGGUBJASTKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-12-22-18(24-15-5-3-4-13(8-15)11-21)10-19(23-12)25-16-9-14(20)6-7-17(16)26-2/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 365.82 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112878241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).