3-butan-2-yl-5,6-dichloropyrimidin-4-one

C8H10Cl2N2O — CID 114583071

IUPAC3-butan-2-yl-5,6-dichloropyrimidin-4-one
SMILESCCC(C)n1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H10Cl2N2O/c1-3-5(2)12-4-11-7(10)6(9)8(12)13/h4-5H,3H2,1-2H3
InChIKeySJFPIBUNBRMWKD-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.52
Rot. Bonds2

About 3-butan-2-yl-5,6-dichloropyrimidin-4-one

3-butan-2-yl-5,6-dichloropyrimidin-4-one (PubChem CID 114583071) has the molecular formula C8H10Cl2N2O and a molecular weight of 221.09 g/mol. Its IUPAC name is 3-butan-2-yl-5,6-dichloropyrimidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-5,6-dichloropyrimidin-4-one
PubChem CID114583071
Molecular FormulaC8H10Cl2N2O
Molecular Weight221.09 g/mol
Exact Mass220.02
IUPAC Name3-butan-2-yl-5,6-dichloropyrimidin-4-one
SMILESCCC(C)n1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H10Cl2N2O/c1-3-5(2)12-4-11-7(10)6(9)8(12)13/h4-5H,3H2,1-2H3
InChIKeySJFPIBUNBRMWKD-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-5,6-dichloropyrimidin-4-one?
The IUPAC name of 3-butan-2-yl-5,6-dichloropyrimidin-4-one (CID 114583071) is 3-butan-2-yl-5,6-dichloropyrimidin-4-one.
What is the SMILES notation for 3-butan-2-yl-5,6-dichloropyrimidin-4-one?
The canonical SMILES for 3-butan-2-yl-5,6-dichloropyrimidin-4-one is CCC(C)n1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 3-butan-2-yl-5,6-dichloropyrimidin-4-one?
The InChIKey is SJFPIBUNBRMWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O/c1-3-5(2)12-4-11-7(10)6(9)8(12)13/h4-5H,3H2,1-2H3.
What are the key properties of 3-butan-2-yl-5,6-dichloropyrimidin-4-one?
3-butan-2-yl-5,6-dichloropyrimidin-4-one has a molecular weight of 221.09 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-5,6-dichloropyrimidin-4-one is sourced from PubChem (CID 114583071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).