2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile

C12H9BrN4O — CID 107544716

IUPAC2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile
SMILESCOc1ccc(Nc2nccc(C#N)n2)cc1Br
InChIInChI=1S/C12H9BrN4O/c1-18-11-3-2-8(6-10(11)13)16-12-15-5-4-9(7-14)17-12/h2-6H,1H3,(H,15,16,17)
InChIKeyMYHXYIUBBZTLOP-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.86
Rot. Bonds3

About 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile

2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile (PubChem CID 107544716) has the molecular formula C12H9BrN4O and a molecular weight of 305.14 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile
PubChem CID107544716
Molecular FormulaC12H9BrN4O
Molecular Weight305.14 g/mol
Exact Mass304.00
IUPAC Name2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile
SMILESCOc1ccc(Nc2nccc(C#N)n2)cc1Br
InChIInChI=1S/C12H9BrN4O/c1-18-11-3-2-8(6-10(11)13)16-12-15-5-4-9(7-14)17-12/h2-6H,1H3,(H,15,16,17)
InChIKeyMYHXYIUBBZTLOP-UHFFFAOYSA-N
XLogP2.86
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile (CID 107544716) is 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile is COc1ccc(Nc2nccc(C#N)n2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile?
The InChIKey is MYHXYIUBBZTLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c1-18-11-3-2-8(6-10(11)13)16-12-15-5-4-9(7-14)17-12/h2-6H,1H3,(H,15,16,17).
What are the key properties of 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile?
2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile has a molecular weight of 305.14 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyanilino)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107544716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).