3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

C13H18N6OS2 — CID 91781311

IUPAC3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nnc(SCCNc2cc(C3CC(O)C3)nc(N)n2)s1
InChIInChI=1S/C13H18N6OS2/c1-7-18-19-13(22-7)21-3-2-15-11-6-10(16-12(14)17-11)8-4-9(20)5-8/h6,8-9,20H,2-5H2,1H3,(H3,14,15,16,17)
InChIKeyJSQOUPXBMIORRS-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.66
Rot. Bonds6

About 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91781311) has the molecular formula C13H18N6OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91781311
Molecular FormulaC13H18N6OS2
Molecular Weight338.46 g/mol
Exact Mass338.10
IUPAC Name3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nnc(SCCNc2cc(C3CC(O)C3)nc(N)n2)s1
InChIInChI=1S/C13H18N6OS2/c1-7-18-19-13(22-7)21-3-2-15-11-6-10(16-12(14)17-11)8-4-9(20)5-8/h6,8-9,20H,2-5H2,1H3,(H3,14,15,16,17)
InChIKeyJSQOUPXBMIORRS-UHFFFAOYSA-N
XLogP1.66
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-6-(2-hydroxyethylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91761176
6-(3-aminocyclobutyl)-2-N,2-N-dimethyl-4-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrimidine-2,4-diamine;dihydrochloride
CID 154902013
N-[2-[[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 91786282
3-[2-amino-6-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91787116
3-[2-amino-6-(3-phenylpropylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91788557
3-[2-amino-6-[3-(4-methoxyphenyl)propylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91787964
N-[2-[[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]amino]ethyl]-2-chlorobenzamide
CID 91780839
3-[2-amino-6-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91784009
3-[2-amino-6-(3-indol-1-ylpropylamino)pyrimidin-4-yl]cyclobutan-1-ol
CID 91793294
3-[2-[[2-amino-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one
CID 91769331
4-[[2-amino-6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]butan-1-ol
CID 91792554
3-[2-amino-6-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylamino]pyrimidin-4-yl]cyclobutan-1-ol
CID 91791109

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91781311) is 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is Cc1nnc(SCCNc2cc(C3CC(O)C3)nc(N)n2)s1.
What is the InChIKey of 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is JSQOUPXBMIORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS2/c1-7-18-19-13(22-7)21-3-2-15-11-6-10(16-12(14)17-11)8-4-9(20)5-8/h6,8-9,20H,2-5H2,1H3,(H3,14,15,16,17).
What are the key properties of 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 338.46 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91781311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).