2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile

C12H9BrN4O — CID 107469799

IUPAC2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1ncncc1Br
InChIInChI=1S/C12H9BrN4O/c1-18-10-4-2-3-8(5-14)11(10)17-12-9(13)6-15-7-16-12/h2-4,6-7H,1H3,(H,15,16,17)
InChIKeyNDVLHLACYXAMMC-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.86
Rot. Bonds3

About 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile

2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile (PubChem CID 107469799) has the molecular formula C12H9BrN4O and a molecular weight of 305.14 g/mol. Its IUPAC name is 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile
PubChem CID107469799
Molecular FormulaC12H9BrN4O
Molecular Weight305.14 g/mol
Exact Mass304.00
IUPAC Name2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1Nc1ncncc1Br
InChIInChI=1S/C12H9BrN4O/c1-18-10-4-2-3-8(5-14)11(10)17-12-9(13)6-15-7-16-12/h2-4,6-7H,1H3,(H,15,16,17)
InChIKeyNDVLHLACYXAMMC-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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Related Compounds

2-[(5-aminopyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107466532
2-[(3-amino-5-chloro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107466443
5-bromo-N-(2,6-dibromophenyl)pyrimidin-4-amine
CID 107603072
2-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-methoxybenzonitrile
CID 107469806
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-3-methoxybenzonitrile
CID 107470005
5-bromo-N-(2,6-dimethylphenyl)pyrimidin-4-amine
CID 66342196
2-[(5-bromo-1,3,4-thiadiazol-2-yl)amino]-3-methoxybenzonitrile
CID 107468954
5-(2-cyano-6-methoxyanilino)pyrazine-2-carboxylic acid
CID 107468716
N-(2-cyano-6-methoxyphenyl)formamide
CID 107468180
2-(2-cyano-6-methoxyanilino)-3-fluoropyridine-4-carboxylic acid
CID 107468706
2-(2-aminoanilino)-3-methoxybenzonitrile
CID 107466495
6-(2-cyano-6-methoxyanilino)pyrazine-2-carboxylic acid
CID 107468727

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile (CID 107469799) is 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile is COc1cccc(C#N)c1Nc1ncncc1Br.
What is the InChIKey of 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile?
The InChIKey is NDVLHLACYXAMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c1-18-10-4-2-3-8(5-14)11(10)17-12-9(13)6-15-7-16-12/h2-4,6-7H,1H3,(H,15,16,17).
What are the key properties of 2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile?
2-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile 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-[(5-bromopyrimidin-4-yl)amino]-3-methoxybenzonitrile is sourced from PubChem (CID 107469799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).