4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

C10H12BrN3O — CID 66309990

IUPAC4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cncc(Br)c1=O
InChIInChI=1S/C10H12BrN3O/c1-10(2,6-12)3-4-14-7-13-5-8(11)9(14)15/h5,7H,3-4H2,1-2H3
InChIKeyTXSBABROQQSYKL-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.95
Rot. Bonds3

About 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 66309990) has the molecular formula C10H12BrN3O and a molecular weight of 270.13 g/mol. Its IUPAC name is 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID66309990
Molecular FormulaC10H12BrN3O
Molecular Weight270.13 g/mol
Exact Mass269.02
IUPAC Name4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cncc(Br)c1=O
InChIInChI=1S/C10H12BrN3O/c1-10(2,6-12)3-4-14-7-13-5-8(11)9(14)15/h5,7H,3-4H2,1-2H3
InChIKeyTXSBABROQQSYKL-UHFFFAOYSA-N
XLogP1.95
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 66309990) is 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1cncc(Br)c1=O.
What is the InChIKey of 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is TXSBABROQQSYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O/c1-10(2,6-12)3-4-14-7-13-5-8(11)9(14)15/h5,7H,3-4H2,1-2H3.
What are the key properties of 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 270.13 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66309990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).