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

C10H11BrClN3O — CID 114583475

IUPAC4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C10H11BrClN3O/c1-10(2,5-13)3-4-15-6-14-8(12)7(11)9(15)16/h6H,3-4H2,1-2H3
InChIKeyDGZZKTAZHYDACP-UHFFFAOYSA-N
MW304.58 g/mol
LogP2.60
Rot. Bonds3

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

4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 114583475) has the molecular formula C10H11BrClN3O and a molecular weight of 304.58 g/mol. Its IUPAC name is 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID114583475
Molecular FormulaC10H11BrClN3O
Molecular Weight304.58 g/mol
Exact Mass302.98
IUPAC Name4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C10H11BrClN3O/c1-10(2,5-13)3-4-15-6-14-8(12)7(11)9(15)16/h6H,3-4H2,1-2H3
InChIKeyDGZZKTAZHYDACP-UHFFFAOYSA-N
XLogP2.60
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.58
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 114583475) is 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is DGZZKTAZHYDACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN3O/c1-10(2,5-13)3-4-15-6-14-8(12)7(11)9(15)16/h6H,3-4H2,1-2H3.
What are the key properties of 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 304.58 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 114583475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).