N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine

C17H15N3S — CID 67890105

IUPACN-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccccc1C#CCCNc1ncnc2sccc12
InChIInChI=1S/C17H15N3S/c1-13-6-2-3-7-14(13)8-4-5-10-18-16-15-9-11-21-17(15)20-12-19-16/h2-3,6-7,9,11-12H,5,10H2,1H3,(H,18,19,20)
InChIKeyZXBNNRZMFXLDGU-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.85
Rot. Bonds3

About N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine

N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 67890105) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID67890105
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC NameN-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccccc1C#CCCNc1ncnc2sccc12
InChIInChI=1S/C17H15N3S/c1-13-6-2-3-7-14(13)8-4-5-10-18-16-15-9-11-21-17(15)20-12-19-16/h2-3,6-7,9,11-12H,5,10H2,1H3,(H,18,19,20)
InChIKeyZXBNNRZMFXLDGU-UHFFFAOYSA-N
XLogP3.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine (CID 67890105) is N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine is Cc1ccccc1C#CCCNc1ncnc2sccc12.
What is the InChIKey of N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZXBNNRZMFXLDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-13-6-2-3-7-14(13)8-4-5-10-18-16-15-9-11-21-17(15)20-12-19-16/h2-3,6-7,9,11-12H,5,10H2,1H3,(H,18,19,20).
What are the key properties of N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine?
N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 293.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenyl)but-3-ynyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67890105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).