1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one

C26H26N2O4 — CID 91302294

IUPAC1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one
SMILESCC=Cc1cccc(C#Cc2ccn(-c3ccc(OCC(C)(C)O)c(OC)c3)c(=O)n2)c1
InChIInChI=1S/C26H26N2O4/c1-5-7-19-8-6-9-20(16-19)10-11-21-14-15-28(25(29)27-21)22-12-13-23(24(17-22)31-4)32-18-26(2,3)30/h5-9,12-17,30H,18H2,1-4H3
InChIKeyZQKNWYKHNGDRET-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.82
Rot. Bonds6

About 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one

1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one (PubChem CID 91302294) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one
PubChem CID91302294
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one
SMILESCC=Cc1cccc(C#Cc2ccn(-c3ccc(OCC(C)(C)O)c(OC)c3)c(=O)n2)c1
InChIInChI=1S/C26H26N2O4/c1-5-7-19-8-6-9-20(16-19)10-11-21-14-15-28(25(29)27-21)22-12-13-23(24(17-22)31-4)32-18-26(2,3)30/h5-9,12-17,30H,18H2,1-4H3
InChIKeyZQKNWYKHNGDRET-UHFFFAOYSA-N
XLogP3.82
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 58579919
4-[2-(4-chlorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 67135622
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[(E)-2-(4-iodophenyl)ethenyl]pyrimidin-2-one
CID 89034043
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 70644767
4-[2-(3,4-difluorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580250
4-[(4-chlorophenyl)methylamino]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 46926808
4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 46926725
4-chloro-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580294
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one;1-methoxy-4-methylbenzene
CID 143744892
3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one
CID 90910801
1-chloro-4-methylbenzene;1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-3-methylpyrazin-2-one
CID 143744929
4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580291

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one (CID 91302294) is 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one is CC=Cc1cccc(C#Cc2ccn(-c3ccc(OCC(C)(C)O)c(OC)c3)c(=O)n2)c1.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one?
The InChIKey is ZQKNWYKHNGDRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-5-7-19-8-6-9-20(16-19)10-11-21-14-15-28(25(29)27-21)22-12-13-23(24(17-22)31-4)32-18-26(2,3)30/h5-9,12-17,30H,18H2,1-4H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one?
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one has a molecular weight of 430.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one is sourced from PubChem (CID 91302294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).