5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde

C12H9ClN2O2S — CID 137005031

IUPAC5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
SMILESCc1cc(=O)[nH]c(Sc2ccc(Cl)cc2C=O)n1
InChIInChI=1S/C12H9ClN2O2S/c1-7-4-11(17)15-12(14-7)18-10-3-2-9(13)5-8(10)6-16/h2-6H,1H3,(H,14,15,17)
InChIKeyYMEYUGALFLYMFR-UHFFFAOYSA-N
MW280.74 g/mol
LogP2.70
Rot. Bonds3

About 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde

5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde (PubChem CID 137005031) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
PubChem CID137005031
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
SMILESCc1cc(=O)[nH]c(Sc2ccc(Cl)cc2C=O)n1
InChIInChI=1S/C12H9ClN2O2S/c1-7-4-11(17)15-12(14-7)18-10-3-2-9(13)5-8(10)6-16/h2-6H,1H3,(H,14,15,17)
InChIKeyYMEYUGALFLYMFR-UHFFFAOYSA-N
XLogP2.70
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 137005032
5-chloro-2-(4-methylphenyl)sulfanylbenzaldehyde
CID 18668911
2-(6-fluoro-2-methylquinolin-4-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 139237306
3-amino-N-methyl-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
CID 135952294
4-amino-2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 136962428
5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 63802028
5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]benzaldehyde
CID 114863747
2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135887538
2-(5-aminoquinolin-8-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135876353
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
CID 136695147
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-5-nitrobenzoic acid
CID 135895414
N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide
CID 177386993

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The IUPAC name of 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde (CID 137005031) is 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde.
What is the SMILES notation for 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The canonical SMILES for 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde is Cc1cc(=O)[nH]c(Sc2ccc(Cl)cc2C=O)n1.
What is the InChIKey of 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
The InChIKey is YMEYUGALFLYMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c1-7-4-11(17)15-12(14-7)18-10-3-2-9(13)5-8(10)6-16/h2-6H,1H3,(H,14,15,17).
What are the key properties of 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde?
5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde has a molecular weight of 280.74 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde is sourced from PubChem (CID 137005031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).