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

C19H14ClN3O6S — CID 12005789

IUPAC[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C19H14ClN3O6S/c1-10-5-11(2)22-19(21-10)30-9-13-7-16(24)17(8-28-13)29-18(25)12-3-4-14(20)15(6-12)23(26)27/h3-8H,9H2,1-2H3
InChIKeyLYTCAPKEYMWZCZ-UHFFFAOYSA-N
MW447.86 g/mol
LogP4.12
Rot. Bonds6

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

[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate (PubChem CID 12005789) has the molecular formula C19H14ClN3O6S and a molecular weight of 447.86 g/mol. Its IUPAC name is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
PubChem CID12005789
Molecular FormulaC19H14ClN3O6S
Molecular Weight447.86 g/mol
Exact Mass447.03
IUPAC Name[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
SMILESCc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1
InChIInChI=1S/C19H14ClN3O6S/c1-10-5-11(2)22-19(21-10)30-9-13-7-16(24)17(8-28-13)29-18(25)12-3-4-14(20)15(6-12)23(26)27/h3-8H,9H2,1-2H3
InChIKeyLYTCAPKEYMWZCZ-UHFFFAOYSA-N
XLogP4.12
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.86
LogP ≤ 54.12
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-ylsulfanylmethyl)pyran-3-yl] 3-nitrobenzoate
CID 7217938
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
CID 7217940
[6-[(4-Methylpyrimidin-2-yl)sulfonylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
CID 46905034
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-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 2-chloro-5-nitrobenzoate
CID 12005898
6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-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
4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-chloro-3-nitrobenzoate
CID 18572338
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chlorobenzoate
CID 7217922
[6-[(4-Methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
CID 7217939

Frequently Asked Questions

What is the IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate (CID 12005789) is [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate is Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)co2)n1.
What is the InChIKey of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
The InChIKey is LYTCAPKEYMWZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O6S/c1-10-5-11(2)22-19(21-10)30-9-13-7-16(24)17(8-28-13)29-18(25)12-3-4-14(20)15(6-12)23(26)27/h3-8H,9H2,1-2H3.
What are the key properties of [6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate?
[6-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate has a molecular weight of 447.86 g/mol, XLogP of 4.12, 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] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 12005789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).