4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile

C13H11BrN4O — CID 106951390

IUPAC4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(C)c(C#N)c(N)n2)cc1Br
InChIInChI=1S/C13H11BrN4O/c1-7-9(6-15)12(16)18-13(17-7)8-3-4-11(19-2)10(14)5-8/h3-5H,1-2H3,(H2,16,17,18)
InChIKeyHNBKNPICLJOPCW-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.68
Rot. Bonds2

About 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile

4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile (PubChem CID 106951390) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile
PubChem CID106951390
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(C)c(C#N)c(N)n2)cc1Br
InChIInChI=1S/C13H11BrN4O/c1-7-9(6-15)12(16)18-13(17-7)8-3-4-11(19-2)10(14)5-8/h3-5H,1-2H3,(H2,16,17,18)
InChIKeyHNBKNPICLJOPCW-UHFFFAOYSA-N
XLogP2.68
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carbonitrile
CID 116646948
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(4-chlorophenyl)pyridine-3-carbonitrile
CID 3379851
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile
CID 3360582
2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 62201562
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 5241528
2-amino-4-(3,4-dimethoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 856329
5-bromo-2-(3-fluoro-4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 66303209
2-amino-4-(3-bromo-4-methoxyphenyl)-5-ethyl-6-propylpyridine-3-carbonitrile
CID 4635175
2-(3-bromo-4-methoxyphenyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-4,6-dimethylpyrimidine
CID 21232276
2-(3-bromo-4-methoxyphenyl)-N,5,6-trimethylpyrimidin-4-amine
CID 55045736
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-nitrophenyl)pyridine-3-carbonitrile
CID 5229295
2-(3-bromo-4-methoxyphenyl)-6-tert-butyl-5-iodopyrimidin-4-amine
CID 66295776

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile (CID 106951390) is 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile is COc1ccc(-c2nc(C)c(C#N)c(N)n2)cc1Br.
What is the InChIKey of 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile?
The InChIKey is HNBKNPICLJOPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-7-9(6-15)12(16)18-13(17-7)8-3-4-11(19-2)10(14)5-8/h3-5H,1-2H3,(H2,16,17,18).
What are the key properties of 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile?
4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile has a molecular weight of 319.16 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-bromo-4-methoxyphenyl)-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 106951390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).