2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide

C14H16N6OS — CID 126799138

IUPAC2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide
SMILESCn1cncc1CC(=O)NCCNc1ncnc2sccc12
InChIInChI=1S/C14H16N6OS/c1-20-9-15-7-10(20)6-12(21)16-3-4-17-13-11-2-5-22-14(11)19-8-18-13/h2,5,7-9H,3-4,6H2,1H3,(H,16,21)(H,17,18,19)
InChIKeyXUTSFUVHEVUHPL-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.20
Rot. Bonds6

About 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide

2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide (PubChem CID 126799138) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide
PubChem CID126799138
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide
SMILESCn1cncc1CC(=O)NCCNc1ncnc2sccc12
InChIInChI=1S/C14H16N6OS/c1-20-9-15-7-10(20)6-12(21)16-3-4-17-13-11-2-5-22-14(11)19-8-18-13/h2,5,7-9H,3-4,6H2,1H3,(H,16,21)(H,17,18,19)
InChIKeyXUTSFUVHEVUHPL-UHFFFAOYSA-N
XLogP1.20
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide?
The IUPAC name of 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide (CID 126799138) is 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide.
What is the SMILES notation for 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide?
The canonical SMILES for 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide is Cn1cncc1CC(=O)NCCNc1ncnc2sccc12.
What is the InChIKey of 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide?
The InChIKey is XUTSFUVHEVUHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6OS/c1-20-9-15-7-10(20)6-12(21)16-3-4-17-13-11-2-5-22-14(11)19-8-18-13/h2,5,7-9H,3-4,6H2,1H3,(H,16,21)(H,17,18,19).
What are the key properties of 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide?
2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide has a molecular weight of 316.39 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-4-yl)-N-[2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl]acetamide is sourced from PubChem (CID 126799138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).