4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine

C23H21N5OS — CID 67011282

IUPAC4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine
SMILESCOc1cccc(C(Cc2ccnc(SC)n2)(c2cccnc2)c2cccnc2)n1
InChIInChI=1S/C23H21N5OS/c1-29-21-9-3-8-20(28-21)23(17-6-4-11-24-15-17,18-7-5-12-25-16-18)14-19-10-13-26-22(27-19)30-2/h3-13,15-16H,14H2,1-2H3
InChIKeyNVSVDDMVYKDLHW-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.97
Rot. Bonds7

About 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine

4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine (PubChem CID 67011282) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine
PubChem CID67011282
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine
SMILESCOc1cccc(C(Cc2ccnc(SC)n2)(c2cccnc2)c2cccnc2)n1
InChIInChI=1S/C23H21N5OS/c1-29-21-9-3-8-20(28-21)23(17-6-4-11-24-15-17,18-7-5-12-25-16-18)14-19-10-13-26-22(27-19)30-2/h3-13,15-16H,14H2,1-2H3
InChIKeyNVSVDDMVYKDLHW-UHFFFAOYSA-N
XLogP3.97
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine (CID 67011282) is 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine is COc1cccc(C(Cc2ccnc(SC)n2)(c2cccnc2)c2cccnc2)n1.
What is the InChIKey of 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine?
The InChIKey is NVSVDDMVYKDLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c1-29-21-9-3-8-20(28-21)23(17-6-4-11-24-15-17,18-7-5-12-25-16-18)14-19-10-13-26-22(27-19)30-2/h3-13,15-16H,14H2,1-2H3.
What are the key properties of 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine?
4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine has a molecular weight of 415.52 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-methoxy-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 67011282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).