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

C11H14ClN3O — CID 114582222

IUPAC5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cnc(Cl)cc1=O
InChIInChI=1S/C11H14ClN3O/c1-11(2,7-13)4-3-5-15-8-14-9(12)6-10(15)16/h6,8H,3-5H2,1-2H3
InChIKeySJUYVFJLOZZWGK-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.23
Rot. Bonds4

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

5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 114582222) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID114582222
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCC(C)(C#N)CCCn1cnc(Cl)cc1=O
InChIInChI=1S/C11H14ClN3O/c1-11(2,7-13)4-3-5-15-8-14-9(12)6-10(15)16/h6,8H,3-5H2,1-2H3
InChIKeySJUYVFJLOZZWGK-UHFFFAOYSA-N
XLogP2.23
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (CID 114582222) is 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is CC(C)(C#N)CCCn1cnc(Cl)cc1=O.
What is the InChIKey of 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is SJUYVFJLOZZWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-11(2,7-13)4-3-5-15-8-14-9(12)6-10(15)16/h6,8H,3-5H2,1-2H3.
What are the key properties of 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 239.71 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 114582222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).