4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile

C14H13BrN4O — CID 103745818

IUPAC4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile
SMILESCOc1nc(NC(C)c2ccc(C#N)cc2)ncc1Br
InChIInChI=1S/C14H13BrN4O/c1-9(11-5-3-10(7-16)4-6-11)18-14-17-8-12(15)13(19-14)20-2/h3-6,8-9H,1-2H3,(H,17,18,19)
InChIKeyOYZCWZJARGWWLC-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.29
Rot. Bonds4

About 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile

4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile (PubChem CID 103745818) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile
PubChem CID103745818
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC Name4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile
SMILESCOc1nc(NC(C)c2ccc(C#N)cc2)ncc1Br
InChIInChI=1S/C14H13BrN4O/c1-9(11-5-3-10(7-16)4-6-11)18-14-17-8-12(15)13(19-14)20-2/h3-6,8-9H,1-2H3,(H,17,18,19)
InChIKeyOYZCWZJARGWWLC-UHFFFAOYSA-N
XLogP3.29
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]benzonitrile
CID 62858975
5-bromo-4-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]pyrimidin-2-amine
CID 103745877
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
5-bromo-N-[1-(1H-imidazol-2-yl)ethyl]-4-methoxypyrimidin-2-amine
CID 106997926
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
(2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid
CID 122049940
4-[1-(2-bromoanilino)ethyl]benzonitrile
CID 43194470
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-(1H-pyrazol-4-ylamino)ethyl]benzonitrile
CID 43540037
4-[1-(3,5-dimethoxyanilino)ethyl]benzonitrile
CID 43192810
4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
CID 43126206
4-[1-[(6-bromopyrimidin-4-yl)amino]ethyl]benzonitrile
CID 106192761

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile (CID 103745818) is 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile is COc1nc(NC(C)c2ccc(C#N)cc2)ncc1Br.
What is the InChIKey of 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile?
The InChIKey is OYZCWZJARGWWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-9(11-5-3-10(7-16)4-6-11)18-14-17-8-12(15)13(19-14)20-2/h3-6,8-9H,1-2H3,(H,17,18,19).
What are the key properties of 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile?
4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-bromo-4-methoxypyrimidin-2-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 103745818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).