6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one

C12H19ClN2O2 — CID 107706084

IUPAC6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCCCCCO
InChIInChI=1S/C12H19ClN2O2/c1-2-11-14-10(13)9-12(17)15(11)7-5-3-4-6-8-16/h9,16H,2-8H2,1H3
InChIKeyGGMXOESGMIPSIL-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.01
Rot. Bonds7

About 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one

6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one (PubChem CID 107706084) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one
PubChem CID107706084
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1CCCCCCO
InChIInChI=1S/C12H19ClN2O2/c1-2-11-14-10(13)9-12(17)15(11)7-5-3-4-6-8-16/h9,16H,2-8H2,1H3
InChIKeyGGMXOESGMIPSIL-UHFFFAOYSA-N
XLogP2.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.01
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 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one (CID 107706084) is 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one is CCc1nc(Cl)cc(=O)n1CCCCCCO.
What is the InChIKey of 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one?
The InChIKey is GGMXOESGMIPSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-2-11-14-10(13)9-12(17)15(11)7-5-3-4-6-8-16/h9,16H,2-8H2,1H3.
What are the key properties of 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one?
6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one has a molecular weight of 258.75 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-(6-hydroxyhexyl)pyrimidin-4-one is sourced from PubChem (CID 107706084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).