5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine

C9H12BrN3O2S — CID 63874579

IUPAC5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
SMILESCN(c1ncc(Br)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12BrN3O2S/c1-13(8-2-3-16(14,15)6-8)9-11-4-7(10)5-12-9/h4-5,8H,2-3,6H2,1H3
InChIKeyJDVZPAHAIYGAAJ-UHFFFAOYSA-N
MW306.19 g/mol
LogP0.86
Rot. Bonds2

About 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine

5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine (PubChem CID 63874579) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
PubChem CID63874579
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Name5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine
SMILESCN(c1ncc(Br)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12BrN3O2S/c1-13(8-2-3-16(14,15)6-8)9-11-4-7(10)5-12-9/h4-5,8H,2-3,6H2,1H3
InChIKeyJDVZPAHAIYGAAJ-UHFFFAOYSA-N
XLogP0.86
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-3-amine
CID 104531579
5-chloro-N-(1,1-dioxothian-4-yl)-N-methylpyrimidin-2-amine
CID 75377306
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-methylpyrimidin-5-yl]methanol
CID 83183846
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
5-N-cyclopentyl-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112941465
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261044
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-phenylethyl)pyrimidine-5-carboxamide
CID 109256365
5-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonitrile
CID 84608768
5-bromo-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970864
5-N-(2-bromophenyl)-3-N-(1,1-dioxothiolan-3-yl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955285
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261053
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112896192

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine (CID 63874579) is 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine is CN(c1ncc(Br)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
The InChIKey is JDVZPAHAIYGAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-13(8-2-3-16(14,15)6-8)9-11-4-7(10)5-12-9/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine?
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine has a molecular weight of 306.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 63874579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).