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

C19H16ClN5O — CID 112878212

IUPAC3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(Nc2cc(Nc3cccc(C#N)c3)nc(C)n2)cc1Cl
InChIInChI=1S/C19H16ClN5O/c1-12-22-18(24-14-5-3-4-13(8-14)11-21)10-19(23-12)25-15-6-7-17(26-2)16(20)9-15/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyLHHJGHZJOBMBCK-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.81
Rot. Bonds5

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

3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112878212) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is 3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112878212
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC Name3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(Nc2cc(Nc3cccc(C#N)c3)nc(C)n2)cc1Cl
InChIInChI=1S/C19H16ClN5O/c1-12-22-18(24-14-5-3-4-13(8-14)11-21)10-19(23-12)25-15-6-7-17(26-2)16(20)9-15/h3-10H,1-2H3,(H2,22,23,24,25)
InChIKeyLHHJGHZJOBMBCK-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

4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-chlorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877975
3-[[6-(5-chloro-2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878241
4-N-(3-chloro-4-methoxyphenyl)-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112878205
6-chloro-N-(3-chloro-4-methoxyphenyl)-2-methylpyrimidin-4-amine
CID 62480912
3-[(6-hydrazinyl-2-methylpyrimidin-4-yl)amino]benzonitrile
CID 80927950
N-(3-chloro-4-methoxyphenyl)-5-(3-cyanoanilino)pyrazine-2-carboxamide
CID 109293290
2-(3-chloro-4-methoxyanilino)-N-(3-cyanophenyl)pyridine-4-carboxamide
CID 109177812
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
5-(3-chloro-4-methoxyanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109199613
4-N-(3-chloro-4-methoxyphenyl)-2-methyl-6-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112868147
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872842

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112878212) is 3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is COc1ccc(Nc2cc(Nc3cccc(C#N)c3)nc(C)n2)cc1Cl.
What is the InChIKey of 3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is LHHJGHZJOBMBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c1-12-22-18(24-14-5-3-4-13(8-14)11-21)10-19(23-12)25-15-6-7-17(26-2)16(20)9-15/h3-10H,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[6-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(3-chloro-4-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-(3-chloro-4-methoxyanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112878212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).