N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine

C23H23N3OS — CID 10691766

IUPACN-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc(CNc2nc(CCCCOc3ccccc3)nc3ccsc23)cc1
InChIInChI=1S/C23H23N3OS/c1-3-9-18(10-4-1)17-24-23-22-20(14-16-28-22)25-21(26-23)13-7-8-15-27-19-11-5-2-6-12-19/h1-6,9-12,14,16H,7-8,13,15,17H2,(H,24,25,26)
InChIKeySJBQPVHQWPBLBH-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.71
Rot. Bonds9

About N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine

N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 10691766) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID10691766
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC NameN-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine
SMILESc1ccc(CNc2nc(CCCCOc3ccccc3)nc3ccsc23)cc1
InChIInChI=1S/C23H23N3OS/c1-3-9-18(10-4-1)17-24-23-22-20(14-16-28-22)25-21(26-23)13-7-8-15-27-19-11-5-2-6-12-19/h1-6,9-12,14,16H,7-8,13,15,17H2,(H,24,25,26)
InChIKeySJBQPVHQWPBLBH-UHFFFAOYSA-N
XLogP5.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine (CID 10691766) is N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine is c1ccc(CNc2nc(CCCCOc3ccccc3)nc3ccsc23)cc1.
What is the InChIKey of N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is SJBQPVHQWPBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-3-9-18(10-4-1)17-24-23-22-20(14-16-28-22)25-21(26-23)13-7-8-15-27-19-11-5-2-6-12-19/h1-6,9-12,14,16H,7-8,13,15,17H2,(H,24,25,26).
What are the key properties of N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine?
N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 389.52 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-phenoxybutyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 10691766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).