6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one

C12H19ClN2O2 — CID 114584966

IUPAC6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCCCCO
InChIInChI=1S/C12H19ClN2O2/c1-9(2)12-14-10(13)8-11(17)15(12)6-4-3-5-7-16/h8-9,16H,3-7H2,1-2H3
InChIKeyCDHKSUMDKDRQFC-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.18
Rot. Bonds6

About 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one

6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one (PubChem CID 114584966) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one
PubChem CID114584966
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one
SMILESCC(C)c1nc(Cl)cc(=O)n1CCCCCO
InChIInChI=1S/C12H19ClN2O2/c1-9(2)12-14-10(13)8-11(17)15(12)6-4-3-5-7-16/h8-9,16H,3-7H2,1-2H3
InChIKeyCDHKSUMDKDRQFC-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.18
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-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one (CID 114584966) is 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one is CC(C)c1nc(Cl)cc(=O)n1CCCCCO.
What is the InChIKey of 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one?
The InChIKey is CDHKSUMDKDRQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-9(2)12-14-10(13)8-11(17)15(12)6-4-3-5-7-16/h8-9,16H,3-7H2,1-2H3.
What are the key properties of 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one?
6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one has a molecular weight of 258.75 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(5-hydroxypentyl)-2-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 114584966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).