2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C18H18N6OS2 — CID 69197091

IUPAC2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCOC(C)Sc1nc(-c2ccccc2)c(-c2nc3c(N)ncnc3s2)n1C
InChIInChI=1S/C18H18N6OS2/c1-10(25-3)26-18-23-12(11-7-5-4-6-8-11)14(24(18)2)17-22-13-15(19)20-9-21-16(13)27-17/h4-10H,1-3H3,(H2,19,20,21)
InChIKeyOKSSAVVPAWKLQF-UHFFFAOYSA-N
MW398.52 g/mol
LogP3.82
Rot. Bonds5

About 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 69197091) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID69197091
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCOC(C)Sc1nc(-c2ccccc2)c(-c2nc3c(N)ncnc3s2)n1C
InChIInChI=1S/C18H18N6OS2/c1-10(25-3)26-18-23-12(11-7-5-4-6-8-11)14(24(18)2)17-22-13-15(19)20-9-21-16(13)27-17/h4-10H,1-3H3,(H2,19,20,21)
InChIKeyOKSSAVVPAWKLQF-UHFFFAOYSA-N
XLogP3.82
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 69197091) is 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is COC(C)Sc1nc(-c2ccccc2)c(-c2nc3c(N)ncnc3s2)n1C.
What is the InChIKey of 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is OKSSAVVPAWKLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-10(25-3)26-18-23-12(11-7-5-4-6-8-11)14(24(18)2)17-22-13-15(19)20-9-21-16(13)27-17/h4-10H,1-3H3,(H2,19,20,21).
What are the key properties of 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 398.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methoxyethylsulfanyl)-3-methyl-5-phenylimidazol-4-yl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 69197091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).