2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one

C16H16Br2N4OS — CID 135906476

IUPAC2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2ccsc12
InChIInChI=1S/C16H16Br2N4OS/c17-11-6-10(7-12(18)8-11)9-19-3-1-4-20-16-21-13-2-5-24-14(13)15(23)22-16/h2,5-8,19H,1,3-4,9H2,(H2,20,21,22,23)
InChIKeyHMWUEOQAHKJQTK-UHFFFAOYSA-N
MW472.21 g/mol
LogP4.10
Rot. Bonds7

About 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one

2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 135906476) has the molecular formula C16H16Br2N4OS and a molecular weight of 472.21 g/mol. Its IUPAC name is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID135906476
Molecular FormulaC16H16Br2N4OS
Molecular Weight472.21 g/mol
Exact Mass469.94
IUPAC Name2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2ccsc12
InChIInChI=1S/C16H16Br2N4OS/c17-11-6-10(7-12(18)8-11)9-19-3-1-4-20-16-21-13-2-5-24-14(13)15(23)22-16/h2,5-8,19H,1,3-4,9H2,(H2,20,21,22,23)
InChIKeyHMWUEOQAHKJQTK-UHFFFAOYSA-N
XLogP4.10
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.21
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one (CID 135906476) is 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one is O=c1[nH]c(NCCCNCc2cc(Br)cc(Br)c2)nc2ccsc12.
What is the InChIKey of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is HMWUEOQAHKJQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N4OS/c17-11-6-10(7-12(18)8-11)9-19-3-1-4-20-16-21-13-2-5-24-14(13)15(23)22-16/h2,5-8,19H,1,3-4,9H2,(H2,20,21,22,23).
What are the key properties of 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 472.21 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dibromophenyl)methylamino]propylamino]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135906476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).