[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate

C19H13N3O4S — CID 46905018

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(C#N)cc3)co2)n1
InChIInChI=1S/C19H13N3O4S/c1-12-6-7-21-19(22-12)27-11-15-8-16(23)17(10-25-15)26-18(24)14-4-2-13(9-20)3-5-14/h2-8,10H,11H2,1H3
InChIKeyDMHSYFVBDUAXLD-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.12
Rot. Bonds5

About [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate (PubChem CID 46905018) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate
PubChem CID46905018
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(C#N)cc3)co2)n1
InChIInChI=1S/C19H13N3O4S/c1-12-6-7-21-19(22-12)27-11-15-8-16(23)17(10-25-15)26-18(24)14-4-2-13(9-20)3-5-14/h2-8,10H,11H2,1H3
InChIKeyDMHSYFVBDUAXLD-UHFFFAOYSA-N
XLogP3.12
TPSA106.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate (CID 46905018) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc(C#N)cc3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate?
The InChIKey is DMHSYFVBDUAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c1-12-6-7-21-19(22-12)27-11-15-8-16(23)17(10-25-15)26-18(24)14-4-2-13(9-20)3-5-14/h2-8,10H,11H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate has a molecular weight of 379.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-cyanobenzoate is sourced from PubChem (CID 46905018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).