5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine

C12H17N5O2S2 — CID 139230769

IUPAC5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine
SMILESCOC(CCSc1nnc(-c2cnc(C)nc2N)s1)OC
InChIInChI=1S/C12H17N5O2S2/c1-7-14-6-8(10(13)15-7)11-16-17-12(21-11)20-5-4-9(18-2)19-3/h6,9H,4-5H2,1-3H3,(H2,13,14,15)
InChIKeyBDFUAFJNPFCOQM-UHFFFAOYSA-N
MW327.44 g/mol
LogP1.99
Rot. Bonds7

About 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine

5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine (PubChem CID 139230769) has the molecular formula C12H17N5O2S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine
PubChem CID139230769
Molecular FormulaC12H17N5O2S2
Molecular Weight327.44 g/mol
Exact Mass327.08
IUPAC Name5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine
SMILESCOC(CCSc1nnc(-c2cnc(C)nc2N)s1)OC
InChIInChI=1S/C12H17N5O2S2/c1-7-14-6-8(10(13)15-7)11-16-17-12(21-11)20-5-4-9(18-2)19-3/h6,9H,4-5H2,1-3H3,(H2,13,14,15)
InChIKeyBDFUAFJNPFCOQM-UHFFFAOYSA-N
XLogP1.99
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 51.99
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 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine (CID 139230769) is 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine is COC(CCSc1nnc(-c2cnc(C)nc2N)s1)OC.
What is the InChIKey of 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine?
The InChIKey is BDFUAFJNPFCOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S2/c1-7-14-6-8(10(13)15-7)11-16-17-12(21-11)20-5-4-9(18-2)19-3/h6,9H,4-5H2,1-3H3,(H2,13,14,15).
What are the key properties of 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine?
5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine has a molecular weight of 327.44 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,3-dimethoxypropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 139230769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).