2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one

C18H16N2O3S — CID 46835118

IUPAC2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one
SMILESCc1ccnc(SCc2cc(=O)c(OCc3ccccc3)co2)n1
InChIInChI=1S/C18H16N2O3S/c1-13-7-8-19-18(20-13)24-12-15-9-16(21)17(11-22-15)23-10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3
InChIKeyHOYLRFRDUCXCIF-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.61
Rot. Bonds6

About 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one

2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one (PubChem CID 46835118) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one
PubChem CID46835118
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one
SMILESCc1ccnc(SCc2cc(=O)c(OCc3ccccc3)co2)n1
InChIInChI=1S/C18H16N2O3S/c1-13-7-8-19-18(20-13)24-12-15-9-16(21)17(11-22-15)23-10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3
InChIKeyHOYLRFRDUCXCIF-UHFFFAOYSA-N
XLogP3.61
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one?
The IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one (CID 46835118) is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one?
The canonical SMILES for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one is Cc1ccnc(SCc2cc(=O)c(OCc3ccccc3)co2)n1.
What is the InChIKey of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one?
The InChIKey is HOYLRFRDUCXCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-13-7-8-19-18(20-13)24-12-15-9-16(21)17(11-22-15)23-10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3.
What are the key properties of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one?
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one has a molecular weight of 340.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-5-phenylmethoxypyran-4-one is sourced from PubChem (CID 46835118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).