6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride

C16H13Cl2N3O3 — CID 159121403

IUPAC6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride
SMILESCOc1cc(-c2cc(-c3c[nH+]ccc3Cl)[nH]c(=O)n2)ccc1O.[Cl-]
InChIInChI=1S/C16H12ClN3O3.ClH/c1-23-15-6-9(2-3-14(15)21)12-7-13(20-16(22)19-12)10-8-18-5-4-11(10)17;/h2-8,21H,1H3,(H,19,20,22);1H
InChIKeyUZHGLRAYGAFPIQ-UHFFFAOYSA-N
MW366.20 g/mol
LogP-0.71
Rot. Bonds3

About 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride

6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride (PubChem CID 159121403) has the molecular formula C16H13Cl2N3O3 and a molecular weight of 366.20 g/mol. Its IUPAC name is 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride.

Molecular Properties

Compound Name6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride
PubChem CID159121403
Molecular FormulaC16H13Cl2N3O3
Molecular Weight366.20 g/mol
Exact Mass365.03
IUPAC Name6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride
SMILESCOc1cc(-c2cc(-c3c[nH+]ccc3Cl)[nH]c(=O)n2)ccc1O.[Cl-]
InChIInChI=1S/C16H12ClN3O3.ClH/c1-23-15-6-9(2-3-14(15)21)12-7-13(20-16(22)19-12)10-8-18-5-4-11(10)17;/h2-8,21H,1H3,(H,19,20,22);1H
InChIKeyUZHGLRAYGAFPIQ-UHFFFAOYSA-N
XLogP-0.71
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-hydroxy-3-methoxyphenyl)-6-[4-(1,3-thiazol-4-yl)phenyl]-1H-pyrimidin-2-one
CID 146654025
4-cyclopenta-1,3-dien-1-yl-6-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one
CID 158496620
[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate
CID 145440681
6-(2,3-dichlorophenyl)-4-(4-hydroxy-3-methylphenyl)-1H-pyrimidin-2-one
CID 135589888
[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate
CID 134180908
[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] sulfate
CID 153499770
4-(4-methoxy-3-methylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 116894741
5-(6-chloro-1H-benzimidazol-2-yl)-3-(4-hydroxy-3-methoxyphenyl)-1H-pyridazin-6-one
CID 135458205
6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride
CID 159821308
ethane;4-(4-hydroxy-3-methylphenyl)-6-phenyl-1H-pyrimidin-2-one
CID 136595487
4-(4-amino-3-methoxyphenyl)-6-methyl-1H-pyrimidin-2-one
CID 82474736
4-[2,6-bis(4-aminophenyl)-4-pyridinyl]-2-methoxyphenol
CID 137136041

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride?
The IUPAC name of 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride (CID 159121403) is 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride.
What is the SMILES notation for 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride?
The canonical SMILES for 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride is COc1cc(-c2cc(-c3c[nH+]ccc3Cl)[nH]c(=O)n2)ccc1O.[Cl-].
What is the InChIKey of 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride?
The InChIKey is UZHGLRAYGAFPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O3.ClH/c1-23-15-6-9(2-3-14(15)21)12-7-13(20-16(22)19-12)10-8-18-5-4-11(10)17;/h2-8,21H,1H3,(H,19,20,22);1H.
What are the key properties of 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride?
6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride has a molecular weight of 366.20 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride is sourced from PubChem (CID 159121403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).