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

C11H13BrClN3O — CID 114583517

IUPAC5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C11H13BrClN3O/c1-11(2,6-14)4-3-5-16-7-15-9(13)8(12)10(16)17/h7H,3-5H2,1-2H3
InChIKeyLOMUCBIHVHJXTD-UHFFFAOYSA-N
MW318.60 g/mol
LogP2.99
Rot. Bonds4

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

5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 114583517) has the molecular formula C11H13BrClN3O and a molecular weight of 318.60 g/mol. Its IUPAC name is 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID114583517
Molecular FormulaC11H13BrClN3O
Molecular Weight318.60 g/mol
Exact Mass316.99
IUPAC Name5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C11H13BrClN3O/c1-11(2,6-14)4-3-5-16-7-15-9(13)8(12)10(16)17/h7H,3-5H2,1-2H3
InChIKeyLOMUCBIHVHJXTD-UHFFFAOYSA-N
XLogP2.99
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (CID 114583517) is 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is LOMUCBIHVHJXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3O/c1-11(2,6-14)4-3-5-16-7-15-9(13)8(12)10(16)17/h7H,3-5H2,1-2H3.
What are the key properties of 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 318.60 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 114583517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).