5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one

C15H17ClN2O3 — CID 116705970

IUPAC5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one
SMILESCCCC(OC)c1nc(O)c(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C15H17ClN2O3/c1-3-4-11(21-2)13-17-14(19)12(15(20)18-13)9-5-7-10(16)8-6-9/h5-8,11H,3-4H2,1-2H3,(H2,17,18,19,20)
InChIKeyAAOHVJZPUBSZFC-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.28
Rot. Bonds5

About 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one

5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one (PubChem CID 116705970) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one
PubChem CID116705970
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one
SMILESCCCC(OC)c1nc(O)c(-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C15H17ClN2O3/c1-3-4-11(21-2)13-17-14(19)12(15(20)18-13)9-5-7-10(16)8-6-9/h5-8,11H,3-4H2,1-2H3,(H2,17,18,19,20)
InChIKeyAAOHVJZPUBSZFC-UHFFFAOYSA-N
XLogP3.28
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one (CID 116705970) is 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one is CCCC(OC)c1nc(O)c(-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one?
The InChIKey is AAOHVJZPUBSZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-3-4-11(21-2)13-17-14(19)12(15(20)18-13)9-5-7-10(16)8-6-9/h5-8,11H,3-4H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one?
5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one has a molecular weight of 308.76 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-hydroxy-2-(1-methoxybutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 116705970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).