5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine

C16H16N4O3S — CID 174640688

IUPAC5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine
SMILESCOc1ccc(-c2ncc(-c3cnc(S(C)=O)nc3)[nH]2)cc1OC
InChIInChI=1S/C16H16N4O3S/c1-22-13-5-4-10(6-14(13)23-2)15-17-9-12(20-15)11-7-18-16(19-8-11)24(3)21/h4-9H,1-3H3,(H,17,20)
InChIKeyGMXNYJFYXQPVDB-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.29
Rot. Bonds5

About 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine

5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine (PubChem CID 174640688) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine.

Molecular Properties

Compound Name5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine
PubChem CID174640688
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine
SMILESCOc1ccc(-c2ncc(-c3cnc(S(C)=O)nc3)[nH]2)cc1OC
InChIInChI=1S/C16H16N4O3S/c1-22-13-5-4-10(6-14(13)23-2)15-17-9-12(20-15)11-7-18-16(19-8-11)24(3)21/h4-9H,1-3H3,(H,17,20)
InChIKeyGMXNYJFYXQPVDB-UHFFFAOYSA-N
XLogP2.29
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine?
The IUPAC name of 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine (CID 174640688) is 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine.
What is the SMILES notation for 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine?
The canonical SMILES for 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine is COc1ccc(-c2ncc(-c3cnc(S(C)=O)nc3)[nH]2)cc1OC.
What is the InChIKey of 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine?
The InChIKey is GMXNYJFYXQPVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-22-13-5-4-10(6-14(13)23-2)15-17-9-12(20-15)11-7-18-16(19-8-11)24(3)21/h4-9H,1-3H3,(H,17,20).
What are the key properties of 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine?
5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine has a molecular weight of 344.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]-2-methylsulfinylpyrimidine is sourced from PubChem (CID 174640688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).