4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile

C12H11N5O — CID 2816559

IUPAC4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile
SMILESCOc1cccc(Nc2ncc(C#N)c(N)n2)c1
InChIInChI=1S/C12H11N5O/c1-18-10-4-2-3-9(5-10)16-12-15-7-8(6-13)11(14)17-12/h2-5,7H,1H3,(H3,14,15,16,17)
InChIKeyVEEQDUBAIQOPIR-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.68
Rot. Bonds3

About 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile

4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile (PubChem CID 2816559) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile
PubChem CID2816559
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile
SMILESCOc1cccc(Nc2ncc(C#N)c(N)n2)c1
InChIInChI=1S/C12H11N5O/c1-18-10-4-2-3-9(5-10)16-12-15-7-8(6-13)11(14)17-12/h2-5,7H,1H3,(H3,14,15,16,17)
InChIKeyVEEQDUBAIQOPIR-UHFFFAOYSA-N
XLogP1.68
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile (CID 2816559) is 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile is COc1cccc(Nc2ncc(C#N)c(N)n2)c1.
What is the InChIKey of 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile?
The InChIKey is VEEQDUBAIQOPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-18-10-4-2-3-9(5-10)16-12-15-7-8(6-13)11(14)17-12/h2-5,7H,1H3,(H3,14,15,16,17).
What are the key properties of 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile?
4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methoxyanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 2816559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).