4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

C19H18N6O2 — CID 505434

IUPAC4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1OC
InChIInChI=1S/C19H18N6O2/c1-26-15-5-3-4-13(17(15)27-2)10-16-23-18(21)25-19(24-16)22-14-8-6-12(11-20)7-9-14/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyDQDMMPNKMALLMQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.68
Rot. Bonds6

About 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile

4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 505434) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID505434
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCOc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1OC
InChIInChI=1S/C19H18N6O2/c1-26-15-5-3-4-13(17(15)27-2)10-16-23-18(21)25-19(24-16)22-14-8-6-12(11-20)7-9-14/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25)
InChIKeyDQDMMPNKMALLMQ-UHFFFAOYSA-N
XLogP2.68
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile (CID 505434) is 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is COc1cccc(Cc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c1OC.
What is the InChIKey of 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is DQDMMPNKMALLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c1-26-15-5-3-4-13(17(15)27-2)10-16-23-18(21)25-19(24-16)22-14-8-6-12(11-20)7-9-14/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25).
What are the key properties of 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 362.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 505434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).