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

C10H12ClN3O — CID 114582181

IUPAC4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cnc(Cl)cc1=O
InChIInChI=1S/C10H12ClN3O/c1-10(2,6-12)3-4-14-7-13-8(11)5-9(14)15/h5,7H,3-4H2,1-2H3
InChIKeyGNNSYEMDLIMCJY-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.84
Rot. Bonds3

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

4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 114582181) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID114582181
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cnc(Cl)cc1=O
InChIInChI=1S/C10H12ClN3O/c1-10(2,6-12)3-4-14-7-13-8(11)5-9(14)15/h5,7H,3-4H2,1-2H3
InChIKeyGNNSYEMDLIMCJY-UHFFFAOYSA-N
XLogP1.84
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 114582181) is 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1cnc(Cl)cc1=O.
What is the InChIKey of 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is GNNSYEMDLIMCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c1-10(2,6-12)3-4-14-7-13-8(11)5-9(14)15/h5,7H,3-4H2,1-2H3.
What are the key properties of 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 225.68 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 114582181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).