3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol

C28H41N3O3S — CID 170763312

IUPAC3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol
SMILESCC.CC.CS.Cc1nc(OCC(=O)N2CCCC2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C23H25N3O3.2C2H6.CH4S/c1-17-24-21(29-16-23(28)25-12-2-3-13-25)14-22(27)26(17)15-20-10-8-19(9-11-20)7-6-18-4-5-18;3*1-2/h8-11,14,18H,2-5,12-13,15-16H2,1H3;2*1-2H3;2H,1H3
InChIKeyNWLHMQZFRDBIRN-UHFFFAOYSA-N
MW499.72 g/mol
LogP4.96
Rot. Bonds5

About 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol

3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol (PubChem CID 170763312) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol.

Molecular Properties

Compound Name3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol
PubChem CID170763312
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Name3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol
SMILESCC.CC.CS.Cc1nc(OCC(=O)N2CCCC2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C23H25N3O3.2C2H6.CH4S/c1-17-24-21(29-16-23(28)25-12-2-3-13-25)14-22(27)26(17)15-20-10-8-19(9-11-20)7-6-18-4-5-18;3*1-2/h8-11,14,18H,2-5,12-13,15-16H2,1H3;2*1-2H3;2H,1H3
InChIKeyNWLHMQZFRDBIRN-UHFFFAOYSA-N
XLogP4.96
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
CID 164856529
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 170763366
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one
CID 164856524
2-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxy-1-piperidin-1-ylethanone
CID 6620932
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
2-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)oxy-1-pyrrolidin-1-ylethanone
CID 71799658
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
2-[4-(aminomethyl)phenoxy]-1-(4-methylazepan-1-yl)ethanone
CID 63622570
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
3-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 91810146
1,3-dimethyl-4-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methyl]piperazin-2-one
CID 56706210

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol?
The IUPAC name of 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol (CID 170763312) is 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol.
What is the SMILES notation for 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol?
The canonical SMILES for 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol is CC.CC.CS.Cc1nc(OCC(=O)N2CCCC2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol?
The InChIKey is NWLHMQZFRDBIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.2C2H6.CH4S/c1-17-24-21(29-16-23(28)25-12-2-3-13-25)14-22(27)26(17)15-20-10-8-19(9-11-20)7-6-18-4-5-18;3*1-2/h8-11,14,18H,2-5,12-13,15-16H2,1H3;2*1-2H3;2H,1H3.
What are the key properties of 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol?
3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol has a molecular weight of 499.72 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol is sourced from PubChem (CID 170763312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).