4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile

C13H13N5O2 — CID 2816558

IUPAC4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1
InChIInChI=1S/C13H13N5O2/c1-19-9-3-4-10(11(5-9)20-2)17-13-16-7-8(6-14)12(15)18-13/h3-5,7H,1-2H3,(H3,15,16,17,18)
InChIKeyGVIHJHACMZAPEI-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.69
Rot. Bonds4

About 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile

4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile (PubChem CID 2816558) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile
PubChem CID2816558
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile
SMILESCOc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1
InChIInChI=1S/C13H13N5O2/c1-19-9-3-4-10(11(5-9)20-2)17-13-16-7-8(6-14)12(15)18-13/h3-5,7H,1-2H3,(H3,15,16,17,18)
InChIKeyGVIHJHACMZAPEI-UHFFFAOYSA-N
XLogP1.69
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile (CID 2816558) is 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile is COc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1.
What is the InChIKey of 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile?
The InChIKey is GVIHJHACMZAPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-19-9-3-4-10(11(5-9)20-2)17-13-16-7-8(6-14)12(15)18-13/h3-5,7H,1-2H3,(H3,15,16,17,18).
What are the key properties of 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile?
4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,4-dimethoxyanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 2816558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).