1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one

C22H24N2O4 — CID 164856021

IUPAC1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
SMILESCc1cc(OCC2COCCO2)nc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-16-12-21(28-15-20-14-26-10-11-27-20)23-22(25)24(16)13-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-9,12,17,20H,2-3,10-11,13-15H2,1H3
InChIKeySUZMBHNUYGBQGH-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.16
Rot. Bonds5

About 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one

1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one (PubChem CID 164856021) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
PubChem CID164856021
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
SMILESCc1cc(OCC2COCCO2)nc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C22H24N2O4/c1-16-12-21(28-15-20-14-26-10-11-27-20)23-22(25)24(16)13-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-9,12,17,20H,2-3,10-11,13-15H2,1H3
InChIKeySUZMBHNUYGBQGH-UHFFFAOYSA-N
XLogP2.16
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
CID 164856238
4-(1,4-dioxan-2-ylmethoxy)-1,6-dimethylpyrimidin-2-one
CID 164856478
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-ethylpyridine
CID 167420574
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
CID 164856413
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175775
3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
CID 164856317
9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617444

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one?
The IUPAC name of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one (CID 164856021) is 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one.
What is the SMILES notation for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one?
The canonical SMILES for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one is Cc1cc(OCC2COCCO2)nc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one?
The InChIKey is SUZMBHNUYGBQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-16-12-21(28-15-20-14-26-10-11-27-20)23-22(25)24(16)13-19-8-6-18(7-9-19)5-4-17-2-3-17/h6-9,12,17,20H,2-3,10-11,13-15H2,1H3.
What are the key properties of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one?
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one has a molecular weight of 380.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one is sourced from PubChem (CID 164856021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).