2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide

C7H13BrN2O2S — CID 44784723

IUPAC2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide
SMILESBr.CN1CCCN=C1SCC(=O)O
InChIInChI=1S/C7H12N2O2S.BrH/c1-9-4-2-3-8-7(9)12-5-6(10)11;/h2-5H2,1H3,(H,10,11);1H
InChIKeyWWASTOLJGGERDN-UHFFFAOYSA-N
MW269.16 g/mol
LogP1.07
Rot. Bonds2

About 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide

2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide (PubChem CID 44784723) has the molecular formula C7H13BrN2O2S and a molecular weight of 269.16 g/mol. Its IUPAC name is 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide
PubChem CID44784723
Molecular FormulaC7H13BrN2O2S
Molecular Weight269.16 g/mol
Exact Mass267.99
IUPAC Name2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide
SMILESBr.CN1CCCN=C1SCC(=O)O
InChIInChI=1S/C7H12N2O2S.BrH/c1-9-4-2-3-8-7(9)12-5-6(10)11;/h2-5H2,1H3,(H,10,11);1H
InChIKeyWWASTOLJGGERDN-UHFFFAOYSA-N
XLogP1.07
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.16
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)-acetic acid
CID 3137296
[(5,5-Dimethyl-1,4,5,6-tetrahydro-2-pyrimidinyl)thio]acetic acid hydrobromide
CID 129791576
[(1-Methyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetic acid
CID 3371188
2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate
CID 7276207
2-[5,6-dihydro-4H-1,3-thiazin-2-yl(methyl)amino]acetic acid
CID 12361618

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide?
The IUPAC name of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide (CID 44784723) is 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide.
What is the SMILES notation for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide?
The canonical SMILES for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide is Br.CN1CCCN=C1SCC(=O)O.
What is the InChIKey of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide?
The InChIKey is WWASTOLJGGERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S.BrH/c1-9-4-2-3-8-7(9)12-5-6(10)11;/h2-5H2,1H3,(H,10,11);1H.
What are the key properties of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide?
2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide has a molecular weight of 269.16 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide is sourced from PubChem (CID 44784723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).