[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate

C17H14ClN2O6P — CID 145440681

IUPAC[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OP(=O)(O)O
InChIInChI=1S/C17H14ClN2O6P/c1-25-16-8-11(4-7-15(16)26-27(22,23)24)14-9-13(19-17(21)20-14)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,19,20,21)(H2,22,23,24)
InChIKeyJCTADTQEYARJBO-UHFFFAOYSA-N
MW408.73 g/mol
LogP3.24
Rot. Bonds5

About [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate

[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate (PubChem CID 145440681) has the molecular formula C17H14ClN2O6P and a molecular weight of 408.73 g/mol. Its IUPAC name is [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate
PubChem CID145440681
Molecular FormulaC17H14ClN2O6P
Molecular Weight408.73 g/mol
Exact Mass408.03
IUPAC Name[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate
SMILESCOc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OP(=O)(O)O
InChIInChI=1S/C17H14ClN2O6P/c1-25-16-8-11(4-7-15(16)26-27(22,23)24)14-9-13(19-17(21)20-14)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,19,20,21)(H2,22,23,24)
InChIKeyJCTADTQEYARJBO-UHFFFAOYSA-N
XLogP3.24
TPSA121.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[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
6-(4-chlorophenyl)-4-phenyl-1H-pyrimidin-2-one
CID 624641
6-(4-chloropyridin-1-ium-3-yl)-4-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one chloride
CID 159121403
4-(4-hydroxy-3-methoxyphenyl)-6-[4-(1,3-thiazol-4-yl)phenyl]-1H-pyrimidin-2-one
CID 146654025
[2-methoxy-5-(1,2-thiazol-3-yl)phenyl] dihydrogen phosphate
CID 123943271
4-(4-methoxy-3-methylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 116894741
6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride
CID 159821308
[4-[4-[4-(dimethylamino)phenyl]-5-methyl-1H-imidazol-2-yl]-2-methoxyphenyl] dihydrogen phosphate
CID 19095145
4-cyclopenta-1,3-dien-1-yl-6-(4-hydroxy-3-methoxyphenyl)-1H-pyrimidin-2-one
CID 158496620
4-(4-amino-3-methoxyphenyl)-6-methyl-1H-pyrimidin-2-one
CID 82474736
4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine
CID 24743459

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate?
The IUPAC name of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate (CID 145440681) is [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate?
The canonical SMILES for [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate is COc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OP(=O)(O)O.
What is the InChIKey of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate?
The InChIKey is JCTADTQEYARJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN2O6P/c1-25-16-8-11(4-7-15(16)26-27(22,23)24)14-9-13(19-17(21)20-14)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,19,20,21)(H2,22,23,24).
What are the key properties of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate?
[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate has a molecular weight of 408.73 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 145440681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).