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

C18H12ClN3O8S — CID 46905034

IUPAC[6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESCc1ccnc(S(=O)(=O)Cc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C18H12ClN3O8S/c1-10-4-5-20-18(21-10)31(27,28)9-12-7-15(23)16(8-29-12)30-17(24)11-2-3-13(19)14(6-11)22(25)26/h2-8H,9H2,1H3
InChIKeyDFOSJWCBIGVTNN-UHFFFAOYSA-N
MW465.83 g/mol
LogP2.49
Rot. Bonds6

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

[6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate (PubChem CID 46905034) has the molecular formula C18H12ClN3O8S and a molecular weight of 465.83 g/mol. Its IUPAC name is [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
PubChem CID46905034
Molecular FormulaC18H12ClN3O8S
Molecular Weight465.83 g/mol
Exact Mass465.00
IUPAC Name[6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESCc1ccnc(S(=O)(=O)Cc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C18H12ClN3O8S/c1-10-4-5-20-18(21-10)31(27,28)9-12-7-15(23)16(8-29-12)30-17(24)11-2-3-13(19)14(6-11)22(25)26/h2-8H,9H2,1H3
InChIKeyDFOSJWCBIGVTNN-UHFFFAOYSA-N
XLogP2.49
TPSA159.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.83
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
[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
4-Nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 7217942
[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
4-Methyl-3-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 7217947
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
CID 12005789
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 2-chloro-5-nitrobenzoate
CID 12005898
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
CID 12005992
6-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 2-chloro-5-nitrobenzoate
CID 12005998
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 5-chloro-2-nitrobenzoate
CID 18572335

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate (CID 46905034) is [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate is Cc1ccnc(S(=O)(=O)Cc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1.
What is the InChIKey of [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is DFOSJWCBIGVTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O8S/c1-10-4-5-20-18(21-10)31(27,28)9-12-7-15(23)16(8-29-12)30-17(24)11-2-3-13(19)14(6-11)22(25)26/h2-8H,9H2,1H3.
What are the key properties of [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
[6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 465.83 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 46905034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).