N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C12H13N3S — CID 115865541

IUPACN-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCC#CCNc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C12H13N3S/c1-4-5-6-13-11-10-8(2)9(3)16-12(10)15-7-14-11/h7H,6H2,1-3H3,(H,13,14,15)
InChIKeyWYLCYCRBYLCTOA-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.74
Rot. Bonds2

About N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 115865541) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID115865541
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC NameN-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCC#CCNc1ncnc2sc(C)c(C)c12
InChIInChI=1S/C12H13N3S/c1-4-5-6-13-11-10-8(2)9(3)16-12(10)15-7-14-11/h7H,6H2,1-3H3,(H,13,14,15)
InChIKeyWYLCYCRBYLCTOA-UHFFFAOYSA-N
XLogP2.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 115865541) is N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is CC#CCNc1ncnc2sc(C)c(C)c12.
What is the InChIKey of N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is WYLCYCRBYLCTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-4-5-6-13-11-10-8(2)9(3)16-12(10)15-7-14-11/h7H,6H2,1-3H3,(H,13,14,15).
What are the key properties of N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 231.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 115865541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).