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

C18H13N3O6S — CID 7217942

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)n1
InChIInChI=1S/C18H13N3O6S/c1-11-6-7-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-2-4-13(5-3-12)21(24)25/h2-9H,10H2,1H3
InChIKeyUMKSGEWGYQSSMF-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.16
Rot. Bonds6

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

[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate (PubChem CID 7217942) has the molecular formula C18H13N3O6S and a molecular weight of 399.38 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate
PubChem CID7217942
Molecular FormulaC18H13N3O6S
Molecular Weight399.38 g/mol
Exact Mass399.05
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate
SMILESCc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)n1
InChIInChI=1S/C18H13N3O6S/c1-11-6-7-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-2-4-13(5-3-12)21(24)25/h2-9H,10H2,1H3
InChIKeyUMKSGEWGYQSSMF-UHFFFAOYSA-N
XLogP3.16
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate
CID 7217941
Ethyl 4-{[(2-pyrimidinylthio)acetyl]amino}benzoate
CID 967329
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
CID 7217938
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
CID 7217940
Ethyl 4-[[2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylpyrimidin-4-yl]amino]benzoate
CID 155519761
Ethyl 4-[2,5-dioxo-3-(pyrimidin-2-ylsulfanyl)pyrrolidin-1-yl]benzoate
CID 2945411
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
4-Cyanobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 46905018
[6-[(4-Methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
CID 46905034
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 2,6-difluorobenzoate
CID 7217924
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 2-nitrobenzoate
CID 7217935
4-Methyl-3-nitrobenzoic acid [4-oxo-6-[(2-pyrimidinylthio)methyl]-3-pyranyl] ester
CID 7217946

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate (CID 7217942) is [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate is Cc1ccnc(SCc2cc(=O)c(OC(=O)c3ccc([N+](=O)[O-])cc3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate?
The InChIKey is UMKSGEWGYQSSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O6S/c1-11-6-7-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-2-4-13(5-3-12)21(24)25/h2-9H,10H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate has a molecular weight of 399.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 7217942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).