[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate

C20H18N2O4S — CID 7217863

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1
InChIInChI=1S/C20H18N2O4S/c1-12-4-6-15(7-5-12)19(24)26-18-10-25-16(9-17(18)23)11-27-20-21-13(2)8-14(3)22-20/h4-10H,11H2,1-3H3
InChIKeyGHXJKDRFGPZLDR-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.87
Rot. Bonds5

About [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate (PubChem CID 7217863) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
PubChem CID7217863
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1
InChIInChI=1S/C20H18N2O4S/c1-12-4-6-15(7-5-12)19(24)26-18-10-25-16(9-17(18)23)11-27-20-21-13(2)8-14(3)22-20/h4-10H,11H2,1-3H3
InChIKeyGHXJKDRFGPZLDR-UHFFFAOYSA-N
XLogP3.87
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate (CID 7217863) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate?
The InChIKey is GHXJKDRFGPZLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12-4-6-15(7-5-12)19(24)26-18-10-25-16(9-17(18)23)11-27-20-21-13(2)8-14(3)22-20/h4-10H,11H2,1-3H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate has a molecular weight of 382.44 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methylbenzoate is sourced from PubChem (CID 7217863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).