3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile

C20H19N5O — CID 112918663

IUPAC3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(CNc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C20H19N5O/c1-14-10-19(24-17-5-3-4-16(11-17)12-21)25-20(23-14)22-13-15-6-8-18(26-2)9-7-15/h3-11H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyYKTJJERUHCOEDV-UHFFFAOYSA-N
MW345.41 g/mol
LogP4.02
Rot. Bonds6

About 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile

3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112918663) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112918663
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCOc1ccc(CNc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1
InChIInChI=1S/C20H19N5O/c1-14-10-19(24-17-5-3-4-16(11-17)12-21)25-20(23-14)22-13-15-6-8-18(26-2)9-7-15/h3-11H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyYKTJJERUHCOEDV-UHFFFAOYSA-N
XLogP4.02
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921451
3-[[2-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112918160
4-N-(3-methoxyphenyl)-6-methyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916560
3-[[6-methyl-2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112908070
4-N-(4-fluorophenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918608
4-N-(2,3-dimethylphenyl)-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918596
4-[[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112921279
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
2-N-[(4-methoxyphenyl)methyl]-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112918669
methyl 4-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931651
3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112908648
3-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932328

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile (CID 112918663) is 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is COc1ccc(CNc2nc(C)cc(Nc3cccc(C#N)c3)n2)cc1.
What is the InChIKey of 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is YKTJJERUHCOEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-14-10-19(24-17-5-3-4-16(11-17)12-21)25-20(23-14)22-13-15-6-8-18(26-2)9-7-15/h3-11H,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 345.41 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112918663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).