2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate

C7H11N2O2S- — CID 7276207

IUPAC2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCN1CCCN=C1SCC(=O)[O-]
InChIInChI=1S/C7H12N2O2S/c1-9-4-2-3-8-7(9)12-5-6(10)11/h2-5H2,1H3,(H,10,11)/p-1
InChIKeyJNSYPYVKKCRVJY-UHFFFAOYSA-M
MW187.24 g/mol
LogP-0.84
Rot. Bonds2

About 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate

2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate (PubChem CID 7276207) has the molecular formula C7H11N2O2S- and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate
PubChem CID7276207
Molecular FormulaC7H11N2O2S-
Molecular Weight187.24 g/mol
Exact Mass187.05
IUPAC Name2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate
SMILESCN1CCCN=C1SCC(=O)[O-]
InChIInChI=1S/C7H12N2O2S/c1-9-4-2-3-8-7(9)12-5-6(10)11/h2-5H2,1H3,(H,10,11)/p-1
InChIKeyJNSYPYVKKCRVJY-UHFFFAOYSA-M
XLogP-0.84
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1-Methyl-1,4,5,6-tetrahydropyrimidin-2-yl)sulfanyl]acetic acid
CID 3371188
2-(1,4,5,6-Tetrahydropyrimidin-2-ylsulfanyl)acetate
CID 7175696
2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetic acid;hydrobromide
CID 44784723

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate?
The IUPAC name of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate (CID 7276207) is 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate.
What is the SMILES notation for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate?
The canonical SMILES for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate is CN1CCCN=C1SCC(=O)[O-].
What is the InChIKey of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate?
The InChIKey is JNSYPYVKKCRVJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12N2O2S/c1-9-4-2-3-8-7(9)12-5-6(10)11/h2-5H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate?
2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate has a molecular weight of 187.24 g/mol, XLogP of -0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 7276207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).