2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide

C25H22N4O2S — CID 155817372

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(/N=C/c3c(O)ccc4ccccc34)c2)n1
InChIInChI=1S/C25H22N4O2S/c1-16-12-17(2)28-25(27-16)32-15-24(31)29-20-8-5-7-19(13-20)26-14-22-21-9-4-3-6-18(21)10-11-23(22)30/h3-14,30H,15H2,1-2H3,(H,29,31)/b26-14+
InChIKeyCOPJFAZOHZIOCK-VULFUBBASA-N
MW442.54 g/mol
LogP5.43
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide (PubChem CID 155817372) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide
PubChem CID155817372
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cccc(/N=C/c3c(O)ccc4ccccc34)c2)n1
InChIInChI=1S/C25H22N4O2S/c1-16-12-17(2)28-25(27-16)32-15-24(31)29-20-8-5-7-19(13-20)26-14-22-21-9-4-3-6-18(21)10-11-23(22)30/h3-14,30H,15H2,1-2H3,(H,29,31)/b26-14+
InChIKeyCOPJFAZOHZIOCK-VULFUBBASA-N
XLogP5.43
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide (CID 155817372) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide is Cc1cc(C)nc(SCC(=O)Nc2cccc(/N=C/c3c(O)ccc4ccccc34)c2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide?
The InChIKey is COPJFAZOHZIOCK-VULFUBBASA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-16-12-17(2)28-25(27-16)32-15-24(31)29-20-8-5-7-19(13-20)26-14-22-21-9-4-3-6-18(21)10-11-23(22)30/h3-14,30H,15H2,1-2H3,(H,29,31)/b26-14+.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide has a molecular weight of 442.54 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]acetamide is sourced from PubChem (CID 155817372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).