5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine

C10H14BrN3O2S — CID 75432973

IUPAC5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine
SMILESO=S1(=O)CCC(CNc2ncc(Br)cn2)CC1
InChIInChI=1S/C10H14BrN3O2S/c11-9-6-13-10(14-7-9)12-5-8-1-3-17(15,16)4-2-8/h6-8H,1-5H2,(H,12,13,14)
InChIKeyXBTLNTFZQIRPDE-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.48
Rot. Bonds3

About 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine

5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine (PubChem CID 75432973) has the molecular formula C10H14BrN3O2S and a molecular weight of 320.21 g/mol. Its IUPAC name is 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine
PubChem CID75432973
Molecular FormulaC10H14BrN3O2S
Molecular Weight320.21 g/mol
Exact Mass319.00
IUPAC Name5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine
SMILESO=S1(=O)CCC(CNc2ncc(Br)cn2)CC1
InChIInChI=1S/C10H14BrN3O2S/c11-9-6-13-10(14-7-9)12-5-8-1-3-17(15,16)4-2-8/h6-8H,1-5H2,(H,12,13,14)
InChIKeyXBTLNTFZQIRPDE-UHFFFAOYSA-N
XLogP1.48
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine 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 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine (CID 75432973) is 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine is O=S1(=O)CCC(CNc2ncc(Br)cn2)CC1.
What is the InChIKey of 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine?
The InChIKey is XBTLNTFZQIRPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2S/c11-9-6-13-10(14-7-9)12-5-8-1-3-17(15,16)4-2-8/h6-8H,1-5H2,(H,12,13,14).
What are the key properties of 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine?
5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine has a molecular weight of 320.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1,1-dioxothian-4-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 75432973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).