2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C12H13Cl2N3S2 — CID 42952479

IUPAC2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(SCC3CC3(Cl)Cl)nc(N)c2c1C
InChIInChI=1S/C12H13Cl2N3S2/c1-5-6(2)19-10-8(5)9(15)16-11(17-10)18-4-7-3-12(7,13)14/h7H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyIXBKREKJXWFBDW-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.18
Rot. Bonds3

About 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 42952479) has the molecular formula C12H13Cl2N3S2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID42952479
Molecular FormulaC12H13Cl2N3S2
Molecular Weight334.30 g/mol
Exact Mass332.99
IUPAC Name2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(SCC3CC3(Cl)Cl)nc(N)c2c1C
InChIInChI=1S/C12H13Cl2N3S2/c1-5-6(2)19-10-8(5)9(15)16-11(17-10)18-4-7-3-12(7,13)14/h7H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyIXBKREKJXWFBDW-UHFFFAOYSA-N
XLogP4.18
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-(2-methylpropylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
CID 169049669
5,6-dimethyl-2-(2-methylprop-2-enylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
CID 650599
2-hexylsulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 4255605
4-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-methylbutan-2-ol
CID 111537082
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 3221525
5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
CID 87009391
2-(chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 9115252
2-[2-(4-bromophenyl)sulfonylethylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 43056130
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43058571
5,6-dimethyl-2-(2-methylcyclopropyl)thieno[2,3-d]pyrimidin-4-amine
CID 65419572
2-[(3-methoxyphenyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 1451575
2-(azetidin-3-ylmethylsulfanylmethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 66290318

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 42952479) is 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(SCC3CC3(Cl)Cl)nc(N)c2c1C.
What is the InChIKey of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is IXBKREKJXWFBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3S2/c1-5-6(2)19-10-8(5)9(15)16-11(17-10)18-4-7-3-12(7,13)14/h7H,3-4H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 334.30 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 42952479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).