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

C11H14ClN3O — CID 114581751

IUPAC4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCc1nc(Cl)cc(=O)n1CCC(C)(C)C#N
InChIInChI=1S/C11H14ClN3O/c1-8-14-9(12)6-10(16)15(8)5-4-11(2,3)7-13/h6H,4-5H2,1-3H3
InChIKeyWRPJAQMFTSSDOS-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.14
Rot. Bonds3

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

4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 114581751) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID114581751
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCc1nc(Cl)cc(=O)n1CCC(C)(C)C#N
InChIInChI=1S/C11H14ClN3O/c1-8-14-9(12)6-10(16)15(8)5-4-11(2,3)7-13/h6H,4-5H2,1-3H3
InChIKeyWRPJAQMFTSSDOS-UHFFFAOYSA-N
XLogP2.14
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 114581751) is 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is Cc1nc(Cl)cc(=O)n1CCC(C)(C)C#N.
What is the InChIKey of 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is WRPJAQMFTSSDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-8-14-9(12)6-10(16)15(8)5-4-11(2,3)7-13/h6H,4-5H2,1-3H3.
What are the key properties of 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 239.71 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 114581751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).