3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one

C23H24N2O4 — CID 90910801

IUPAC3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one
SMILESCOc1cc(N2C=CC(C#Cc3ccccc3)NC2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H24N2O4/c1-23(2,27)16-29-20-12-11-19(15-21(20)28-3)25-14-13-18(24-22(25)26)10-9-17-7-5-4-6-8-17/h4-8,11-15,18,27H,16H2,1-3H3,(H,24,26)
InChIKeyMMULYVXOXLUUPN-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.31
Rot. Bonds5

About 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one

3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one (PubChem CID 90910801) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one
PubChem CID90910801
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one
SMILESCOc1cc(N2C=CC(C#Cc3ccccc3)NC2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H24N2O4/c1-23(2,27)16-29-20-12-11-19(15-21(20)28-3)25-14-13-18(24-22(25)26)10-9-17-7-5-4-6-8-17/h4-8,11-15,18,27H,16H2,1-3H3,(H,24,26)
InChIKeyMMULYVXOXLUUPN-UHFFFAOYSA-N
XLogP3.31
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580294
1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-4-[2-(3-prop-1-enylphenyl)ethynyl]pyrimidin-2-one
CID 91302294
4-[(2-chlorophenyl)methylsulfanyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 46926725
4-(4-chlorophenyl)-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrimidin-2-one
CID 70644767
4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580291
4-[2-(3,4-difluorophenyl)ethenyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
CID 58580250
5-(3-fluorophenyl)-2-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridazin-3-one
CID 70644662
6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58858091
CID 88968291
CID 88968291
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]-3-methylpyrazin-2-one;1-methoxy-4-methylbenzene
CID 143744892
1-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 63364683

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one (CID 90910801) is 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one is COc1cc(N2C=CC(C#Cc3ccccc3)NC2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one?
The InChIKey is MMULYVXOXLUUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-23(2,27)16-29-20-12-11-19(15-21(20)28-3)25-14-13-18(24-22(25)26)10-9-17-7-5-4-6-8-17/h4-8,11-15,18,27H,16H2,1-3H3,(H,24,26).
What are the key properties of 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one?
3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one has a molecular weight of 392.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]-6-(2-phenylethynyl)-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 90910801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).