6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile

C13H12N4O2 — CID 116862627

IUPAC6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
SMILESCOc1ccc(-c2nc(N)cc(C#N)n2)cc1OC
InChIInChI=1S/C13H12N4O2/c1-18-10-4-3-8(5-11(10)19-2)13-16-9(7-14)6-12(15)17-13/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyAMVFIHGOXRIDLA-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.61
Rot. Bonds3

About 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile

6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile (PubChem CID 116862627) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
PubChem CID116862627
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile
SMILESCOc1ccc(-c2nc(N)cc(C#N)n2)cc1OC
InChIInChI=1S/C13H12N4O2/c1-18-10-4-3-8(5-11(10)19-2)13-16-9(7-14)6-12(15)17-13/h3-6H,1-2H3,(H2,15,16,17)
InChIKeyAMVFIHGOXRIDLA-UHFFFAOYSA-N
XLogP1.61
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile?
The IUPAC name of 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile (CID 116862627) is 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile is COc1ccc(-c2nc(N)cc(C#N)n2)cc1OC.
What is the InChIKey of 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile?
The InChIKey is AMVFIHGOXRIDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-18-10-4-3-8(5-11(10)19-2)13-16-9(7-14)6-12(15)17-13/h3-6H,1-2H3,(H2,15,16,17).
What are the key properties of 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile?
6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3,4-dimethoxyphenyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 116862627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).