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

C12H19BrN4OS — CID 71996382

IUPAC5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine
SMILESCC(C)(CNc1ncc(Br)cn1)N1CCS(=O)CC1
InChIInChI=1S/C12H19BrN4OS/c1-12(2,17-3-5-19(18)6-4-17)9-16-11-14-7-10(13)8-15-11/h7-8H,3-6,9H2,1-2H3,(H,14,15,16)
InChIKeyPMBJRNOWRMMELR-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.49
Rot. Bonds4

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

5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine (PubChem CID 71996382) has the molecular formula C12H19BrN4OS and a molecular weight of 347.28 g/mol. Its IUPAC name is 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine
PubChem CID71996382
Molecular FormulaC12H19BrN4OS
Molecular Weight347.28 g/mol
Exact Mass346.05
IUPAC Name5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine
SMILESCC(C)(CNc1ncc(Br)cn1)N1CCS(=O)CC1
InChIInChI=1S/C12H19BrN4OS/c1-12(2,17-3-5-19(18)6-4-17)9-16-11-14-7-10(13)8-15-11/h7-8H,3-6,9H2,1-2H3,(H,14,15,16)
InChIKeyPMBJRNOWRMMELR-UHFFFAOYSA-N
XLogP1.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]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-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine (CID 71996382) is 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine is CC(C)(CNc1ncc(Br)cn1)N1CCS(=O)CC1.
What is the InChIKey of 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine?
The InChIKey is PMBJRNOWRMMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4OS/c1-12(2,17-3-5-19(18)6-4-17)9-16-11-14-7-10(13)8-15-11/h7-8H,3-6,9H2,1-2H3,(H,14,15,16).
What are the key properties of 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine?
5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine has a molecular weight of 347.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-methyl-2-(1-oxo-1,4-thiazinan-4-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 71996382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).