5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one

C8H10Cl2N2O2 — CID 114583080

IUPAC5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1CCCCO
InChIInChI=1S/C8H10Cl2N2O2/c9-6-7(10)11-5-12(8(6)14)3-1-2-4-13/h5,13H,1-4H2
InChIKeyZSMPZXIPQOCUAS-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.32
Rot. Bonds4

About 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one

5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one (PubChem CID 114583080) has the molecular formula C8H10Cl2N2O2 and a molecular weight of 237.09 g/mol. Its IUPAC name is 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one
PubChem CID114583080
Molecular FormulaC8H10Cl2N2O2
Molecular Weight237.09 g/mol
Exact Mass236.01
IUPAC Name5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one
SMILESO=c1c(Cl)c(Cl)ncn1CCCCO
InChIInChI=1S/C8H10Cl2N2O2/c9-6-7(10)11-5-12(8(6)14)3-1-2-4-13/h5,13H,1-4H2
InChIKeyZSMPZXIPQOCUAS-UHFFFAOYSA-N
XLogP1.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one (CID 114583080) is 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one is O=c1c(Cl)c(Cl)ncn1CCCCO.
What is the InChIKey of 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one?
The InChIKey is ZSMPZXIPQOCUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2N2O2/c9-6-7(10)11-5-12(8(6)14)3-1-2-4-13/h5,13H,1-4H2.
What are the key properties of 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one?
5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one has a molecular weight of 237.09 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(4-hydroxybutyl)pyrimidin-4-one is sourced from PubChem (CID 114583080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).