4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium

C20H19N4OS+ — CID 11566736

IUPAC4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium
SMILESCSC1=N/C(=C/c2nc3ccc[n+](C)c3o2)C=C(C)N1c1ccccc1
InChIInChI=1S/C20H19N4OS/c1-14-12-15(13-18-22-17-10-7-11-23(2)19(17)25-18)21-20(26-3)24(14)16-8-5-4-6-9-16/h4-13H,1-3H3/q+1/b15-13+
InChIKeyMMMAKCVWHRFUNG-FYWRMAATSA-N
MW363.47 g/mol
LogP4.14
Rot. Bonds2

About 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium

4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium (PubChem CID 11566736) has the molecular formula C20H19N4OS+ and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium.

Molecular Properties

Compound Name4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium
PubChem CID11566736
Molecular FormulaC20H19N4OS+
Molecular Weight363.47 g/mol
Exact Mass363.13
IUPAC Name4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium
SMILESCSC1=N/C(=C/c2nc3ccc[n+](C)c3o2)C=C(C)N1c1ccccc1
InChIInChI=1S/C20H19N4OS/c1-14-12-15(13-18-22-17-10-7-11-23(2)19(17)25-18)21-20(26-3)24(14)16-8-5-4-6-9-16/h4-13H,1-3H3/q+1/b15-13+
InChIKeyMMMAKCVWHRFUNG-FYWRMAATSA-N
XLogP4.14
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium with MolForge

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Related Compounds

2-Phenyloxazolo[5,4-b]pyridine
CID 11805638
2-Methyloxazolo[5,4-b]pyridine
CID 13260645
2-(Methylthio)oxazolo[5,4-b]pyridine
CID 10419535
6-Fluoro-2-propan-2-yl-[1,3]oxazolo[5,4-b]pyridine
CID 59589087
6-Fluoro-2-methyl-[1,3]oxazolo[5,4-b]pyridine
CID 82337593
2-[(3E,5Z)-5-ethylocta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 88957052
2-[(3E,5Z)-5-ethylhepta-1,3,5-trien-4-yl]-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 143882339
6-Fluoro-2-methylsulfanyl-[1,3]oxazolo[5,4-b]pyridine
CID 155701530
Zhiyofartpneen-uhfffaoysa-
CID 12531342
Akslyqsxzulzhv-uhfffaoysa-
CID 12531346
N,N-diethyl-4-[[4-(4-methyl-[1,3]oxazolo[5,4-b]pyridin-4-ium-2-yl)phenyl]diazenyl]aniline
CID 366875
2-Ethyl-6-fluoro-[1,3]oxazolo[5,4-b]pyridine
CID 82337594

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium?
The IUPAC name of 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium (CID 11566736) is 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium.
What is the SMILES notation for 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium?
The canonical SMILES for 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium is CSC1=N/C(=C/c2nc3ccc[n+](C)c3o2)C=C(C)N1c1ccccc1.
What is the InChIKey of 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium?
The InChIKey is MMMAKCVWHRFUNG-FYWRMAATSA-N. The full InChI is InChI=1S/C20H19N4OS/c1-14-12-15(13-18-22-17-10-7-11-23(2)19(17)25-18)21-20(26-3)24(14)16-8-5-4-6-9-16/h4-13H,1-3H3/q+1/b15-13+.
What are the key properties of 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium?
4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium has a molecular weight of 363.47 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-(6-methyl-2-methylsulfanyl-1-phenylpyrimidin-4-ylidene)methyl]-[1,3]oxazolo[5,4-b]pyridin-4-ium is sourced from PubChem (CID 11566736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).