2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

C9H16N2O2S — CID 130609531

IUPAC2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(SC1=NCC(C)(C)CN1)C(=O)O
InChIInChI=1S/C9H16N2O2S/c1-6(7(12)13)14-8-10-4-9(2,3)5-11-8/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyPZADLHCEJNPPNS-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.18
Rot. Bonds2

About 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid

2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (PubChem CID 130609531) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
PubChem CID130609531
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
SMILESCC(SC1=NCC(C)(C)CN1)C(=O)O
InChIInChI=1S/C9H16N2O2S/c1-6(7(12)13)14-8-10-4-9(2,3)5-11-8/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyPZADLHCEJNPPNS-UHFFFAOYSA-N
XLogP1.18
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid (CID 130609531) is 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is CC(SC1=NCC(C)(C)CN1)C(=O)O.
What is the InChIKey of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
The InChIKey is PZADLHCEJNPPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-6(7(12)13)14-8-10-4-9(2,3)5-11-8/h6H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid?
2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid has a molecular weight of 216.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 130609531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).