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

C19H15N3O6S — CID 7217940

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C19H15N3O6S/c1-11-6-12(2)21-19(20-11)29-10-15-8-16(23)17(9-27-15)28-18(24)13-4-3-5-14(7-13)22(25)26/h3-9H,10H2,1-2H3
InChIKeyKKIUONNVAUJUSQ-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.47
Rot. Bonds6

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

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate (PubChem CID 7217940) has the molecular formula C19H15N3O6S and a molecular weight of 413.41 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
PubChem CID7217940
Molecular FormulaC19H15N3O6S
Molecular Weight413.41 g/mol
Exact Mass413.07
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C19H15N3O6S/c1-11-6-12(2)21-19(20-11)29-10-15-8-16(23)17(9-27-15)28-18(24)13-4-3-5-14(7-13)22(25)26/h3-9H,10H2,1-2H3
InChIKeyKKIUONNVAUJUSQ-UHFFFAOYSA-N
XLogP3.47
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.47
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
[4-Oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
CID 7217938
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] benzoate
CID 7217853
4-Nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester
CID 7217942
[6-[(4-Methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
CID 46905034
Methyl 3-{[({[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}oxy)acetyl]amino}benzoate
CID 1136477
2-{[4-(4-Methoxyphenyl)-6-methyl-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1265579
[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

Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate (CID 7217940) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3cccc([N+](=O)[O-])c3)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
The InChIKey is KKIUONNVAUJUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S/c1-11-6-12(2)21-19(20-11)29-10-15-8-16(23)17(9-27-15)28-18(24)13-4-3-5-14(7-13)22(25)26/h3-9H,10H2,1-2H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate has a molecular weight of 413.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate is sourced from PubChem (CID 7217940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).