4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine

C18H21N3S — CID 18763679

IUPAC4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
SMILESCSc1ccc(/C=C/c2nc(C)cc(N3CCCC3)n2)cc1
InChIInChI=1S/C18H21N3S/c1-14-13-18(21-11-3-4-12-21)20-17(19-14)10-7-15-5-8-16(22-2)9-6-15/h5-10,13H,3-4,11-12H2,1-2H3/b10-7+
InChIKeyLOVLSELLXWYXGM-JXMROGBWSA-N
MW311.45 g/mol
LogP4.28
Rot. Bonds4

About 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine

4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine (PubChem CID 18763679) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
PubChem CID18763679
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
SMILESCSc1ccc(/C=C/c2nc(C)cc(N3CCCC3)n2)cc1
InChIInChI=1S/C18H21N3S/c1-14-13-18(21-11-3-4-12-21)20-17(19-14)10-7-15-5-8-16(22-2)9-6-15/h5-10,13H,3-4,11-12H2,1-2H3/b10-7+
InChIKeyLOVLSELLXWYXGM-JXMROGBWSA-N
XLogP4.28
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine (CID 18763679) is 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine is CSc1ccc(/C=C/c2nc(C)cc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine?
The InChIKey is LOVLSELLXWYXGM-JXMROGBWSA-N. The full InChI is InChI=1S/C18H21N3S/c1-14-13-18(21-11-3-4-12-21)20-17(19-14)10-7-15-5-8-16(22-2)9-6-15/h5-10,13H,3-4,11-12H2,1-2H3/b10-7+.
What are the key properties of 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine?
4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine has a molecular weight of 311.45 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 18763679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).