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

C10H11Cl2N3O — CID 114583048

IUPAC4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H11Cl2N3O/c1-10(2,5-13)3-4-15-6-14-8(12)7(11)9(15)16/h6H,3-4H2,1-2H3
InChIKeyQQYPEVDVNCCCIB-UHFFFAOYSA-N
MW260.12 g/mol
LogP2.49
Rot. Bonds3

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

4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 114583048) has the molecular formula C10H11Cl2N3O and a molecular weight of 260.12 g/mol. Its IUPAC name is 4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID114583048
Molecular FormulaC10H11Cl2N3O
Molecular Weight260.12 g/mol
Exact Mass259.03
IUPAC Name4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H11Cl2N3O/c1-10(2,5-13)3-4-15-6-14-8(12)7(11)9(15)16/h6H,3-4H2,1-2H3
InChIKeyQQYPEVDVNCCCIB-UHFFFAOYSA-N
XLogP2.49
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 114583048) is 4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is QQYPEVDVNCCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3O/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-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 260.12 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 114583048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).