[2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate

C18H20N2O3S — CID 170142666

IUPAC[2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CSc1nc(=O)ccn1-c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-13(2)16(22)23-18(3,4)12-24-17-19-15(21)10-11-20(17)14-8-6-5-7-9-14/h5-11H,1,12H2,2-4H3
InChIKeyYFTTYZKYFDBTNY-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.22
Rot. Bonds6

About [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate

[2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate (PubChem CID 170142666) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate
PubChem CID170142666
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)CSc1nc(=O)ccn1-c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-13(2)16(22)23-18(3,4)12-24-17-19-15(21)10-11-20(17)14-8-6-5-7-9-14/h5-11H,1,12H2,2-4H3
InChIKeyYFTTYZKYFDBTNY-UHFFFAOYSA-N
XLogP3.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate (CID 170142666) is [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)CSc1nc(=O)ccn1-c1ccccc1.
What is the InChIKey of [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is YFTTYZKYFDBTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13(2)16(22)23-18(3,4)12-24-17-19-15(21)10-11-20(17)14-8-6-5-7-9-14/h5-11H,1,12H2,2-4H3.
What are the key properties of [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate?
[2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 344.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(4-oxo-1-phenylpyrimidin-2-yl)sulfanylpropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 170142666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).