3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile

C14H13BrN4O2 — CID 103865930

IUPAC3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile
SMILESCn1c(CNc2ccc(C#N)cc2Br)cc(=O)n(C)c1=O
InChIInChI=1S/C14H13BrN4O2/c1-18-10(6-13(20)19(2)14(18)21)8-17-12-4-3-9(7-16)5-11(12)15/h3-6,17H,8H2,1-2H3
InChIKeyWGMIQESVZQUXHA-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.33
Rot. Bonds3

About 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile

3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile (PubChem CID 103865930) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile
PubChem CID103865930
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile
SMILESCn1c(CNc2ccc(C#N)cc2Br)cc(=O)n(C)c1=O
InChIInChI=1S/C14H13BrN4O2/c1-18-10(6-13(20)19(2)14(18)21)8-17-12-4-3-9(7-16)5-11(12)15/h3-6,17H,8H2,1-2H3
InChIKeyWGMIQESVZQUXHA-UHFFFAOYSA-N
XLogP1.33
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
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3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
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3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
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3-bromo-4-(propylamino)benzonitrile
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3-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
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3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
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6-[(4-bromo-3,5-dimethylanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 103579729
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile (CID 103865930) is 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile is Cn1c(CNc2ccc(C#N)cc2Br)cc(=O)n(C)c1=O.
What is the InChIKey of 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile?
The InChIKey is WGMIQESVZQUXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c1-18-10(6-13(20)19(2)14(18)21)8-17-12-4-3-9(7-16)5-11(12)15/h3-6,17H,8H2,1-2H3.
What are the key properties of 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile?
3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile has a molecular weight of 349.19 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 103865930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).