4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one

C24H23ClN2O3 — CID 58579919

IUPAC4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(C#Cc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C24H23ClN2O3/c1-24(2,3)16-30-21-12-11-20(15-22(21)29-4)27-14-13-19(26-23(27)28)10-7-17-5-8-18(25)9-6-17/h5-6,8-9,11-15H,16H2,1-4H3
InChIKeyJJZKHBROUWGISP-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.72
Rot. Bonds4

About 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one

4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (PubChem CID 58579919) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
PubChem CID58579919
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
SMILESCOc1cc(-n2ccc(C#Cc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C24H23ClN2O3/c1-24(2,3)16-30-21-12-11-20(15-22(21)29-4)27-14-13-19(26-23(27)28)10-7-17-5-8-18(25)9-6-17/h5-6,8-9,11-15H,16H2,1-4H3
InChIKeyJJZKHBROUWGISP-UHFFFAOYSA-N
XLogP4.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one
CID 91302294
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 70644767
4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 46926808
4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 67135622
6-[(4-chlorophenyl)methylsulfanyl]-3-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-4-one
CID 58579931
4-chloro-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580294
4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 46926725
4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one
CID 58580275
4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580291
4-benzylsulfanyl-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one;4-[(3-chloro-4-fluorophenyl)methylsulfanyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one;4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one;4-[(4-chlorophenyl)methylsulfanyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one;4-[(3,4-dichlorophenyl)methylsulfanyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one;1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[(4-fluorophenyl)methylsulfanyl]pyrimidin-2-one;1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-[(4-methylphenyl)methylsulfanyl]pyrimidin-2-one
CID 161401803
1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
CID 143744929
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one
CID 89034043

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The IUPAC name of 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one (CID 58579919) is 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is COc1cc(-n2ccc(C#Cc3ccc(Cl)cc3)nc2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
The InChIKey is JJZKHBROUWGISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-24(2,3)16-30-21-12-11-20(15-22(21)29-4)27-14-13-19(26-23(27)28)10-7-17-5-8-18(25)9-6-17/h5-6,8-9,11-15H,16H2,1-4H3.
What are the key properties of 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one?
4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one has a molecular weight of 422.91 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one is sourced from PubChem (CID 58579919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).