6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one

C13H19ClN2O2 — CID 114192358

IUPAC6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCCCC1CCOCC1
InChIInChI=1S/C13H19ClN2O2/c14-12-9-13(17)16(10-15-12)6-2-1-3-11-4-7-18-8-5-11/h9-11H,1-8H2
InChIKeyKSDLGAQMJXHXMM-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.49
Rot. Bonds5

About 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one

6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one (PubChem CID 114192358) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one
PubChem CID114192358
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one
SMILESO=c1cc(Cl)ncn1CCCCC1CCOCC1
InChIInChI=1S/C13H19ClN2O2/c14-12-9-13(17)16(10-15-12)6-2-1-3-11-4-7-18-8-5-11/h9-11H,1-8H2
InChIKeyKSDLGAQMJXHXMM-UHFFFAOYSA-N
XLogP2.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.49
H-Bond Donors ≤ 50
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 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one (CID 114192358) is 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one is O=c1cc(Cl)ncn1CCCCC1CCOCC1.
What is the InChIKey of 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one?
The InChIKey is KSDLGAQMJXHXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c14-12-9-13(17)16(10-15-12)6-2-1-3-11-4-7-18-8-5-11/h9-11H,1-8H2.
What are the key properties of 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one?
6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one has a molecular weight of 270.76 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(oxan-4-yl)butyl]pyrimidin-4-one is sourced from PubChem (CID 114192358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).