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

C21H19ClN2O4 — CID 134180908

IUPAC[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OC(=O)C(C)C
InChIInChI=1S/C21H19ClN2O4/c1-12(2)20(25)28-18-9-6-14(10-19(18)27-3)17-11-16(23-21(26)24-17)13-4-7-15(22)8-5-13/h4-12H,1-3H3,(H,23,24,26)
InChIKeyMAUHKPGRLPHZEU-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.33
Rot. Bonds5

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

[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate (PubChem CID 134180908) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate
PubChem CID134180908
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate
SMILESCOc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OC(=O)C(C)C
InChIInChI=1S/C21H19ClN2O4/c1-12(2)20(25)28-18-9-6-14(10-19(18)27-3)17-11-16(23-21(26)24-17)13-4-7-15(22)8-5-13/h4-12H,1-3H3,(H,23,24,26)
InChIKeyMAUHKPGRLPHZEU-UHFFFAOYSA-N
XLogP4.33
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] dihydrogen phosphate
CID 145440681
[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
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 168587858
6-(4-chlorophenyl)-4-[4-hydroxy-3-(2-morpholin-4-ium-4-ylethoxy)phenyl]-1H-pyrimidin-2-one chloride
CID 159821308
[4-(5-ethylsulfanylimidazo[1,2-c]pyrimidin-7-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 20805884
4-(4-amino-3-methoxyphenyl)-6-methyl-1H-pyrimidin-2-one
CID 82474736
[5-[[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylpropanoate
CID 1012578
4-(4-methoxy-3-methylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 116894741
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate?
The IUPAC name of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate (CID 134180908) is [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate?
The canonical SMILES for [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate is COc1cc(-c2cc(-c3ccc(Cl)cc3)[nH]c(=O)n2)ccc1OC(=O)C(C)C.
What is the InChIKey of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate?
The InChIKey is MAUHKPGRLPHZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-12(2)20(25)28-18-9-6-14(10-19(18)27-3)17-11-16(23-21(26)24-17)13-4-7-15(22)8-5-13/h4-12H,1-3H3,(H,23,24,26).
What are the key properties of [4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate?
[4-[6-(4-chlorophenyl)-2-oxo-1H-pyrimidin-4-yl]-2-methoxyphenyl] 2-methylpropanoate has a molecular weight of 398.85 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 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] 2-methylpropanoate is sourced from PubChem (CID 134180908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).