3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride

C10H15ClN2O4S — CID 5345387

IUPAC3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride
SMILESCC(C)c1c(O)nc(SCCC(=O)O)[nH]c1=O.Cl
InChIInChI=1S/C10H14N2O4S.ClH/c1-5(2)7-8(15)11-10(12-9(7)16)17-4-3-6(13)14;/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16);1H
InChIKeyKVEBCWOBCFCUGU-UHFFFAOYSA-N
MW294.76 g/mol
LogP1.59
Rot. Bonds5

About 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride

3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride (PubChem CID 5345387) has the molecular formula C10H15ClN2O4S and a molecular weight of 294.76 g/mol. Its IUPAC name is 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride
PubChem CID5345387
Molecular FormulaC10H15ClN2O4S
Molecular Weight294.76 g/mol
Exact Mass294.04
IUPAC Name3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride
SMILESCC(C)c1c(O)nc(SCCC(=O)O)[nH]c1=O.Cl
InChIInChI=1S/C10H14N2O4S.ClH/c1-5(2)7-8(15)11-10(12-9(7)16)17-4-3-6(13)14;/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16);1H
InChIKeyKVEBCWOBCFCUGU-UHFFFAOYSA-N
XLogP1.59
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride with MolForge

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Related Compounds

(4-Hydroxy-6-oxo-5-propyl-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 741869
2-(2-Dimethylamino-ethylsulfanyl)-6-hydroxy-5-isopropyl-3H-pyrimidin-4-one
CID 2879603
(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylthio)-acetic acid
CID 607792
Stk561813
CID 652951
3-(5-Butyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-propionic acid
CID 1965636
(4-Hydroxy-5-isopropyl-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 741867
3-[(4,6-Dihydroxy-5-propylpyrimidin-2-yl)sulfanyl]propanoic acid
CID 949209
4-hydroxy-2-(2-methylsulfanylethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 168073409
2-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 713223
2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one chloride
CID 53314643
2-[2-(dimethylamino)ethylsulfanyl]-4-hydroxy-5-propan-2-yl-1H-pyrimidin-6-one;hydron;chloride
CID 654273
2-[(4-hydroxy-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
CID 21557350

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride (CID 5345387) is 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride is CC(C)c1c(O)nc(SCCC(=O)O)[nH]c1=O.Cl.
What is the InChIKey of 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride?
The InChIKey is KVEBCWOBCFCUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S.ClH/c1-5(2)7-8(15)11-10(12-9(7)16)17-4-3-6(13)14;/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16);1H.
What are the key properties of 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride?
3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride has a molecular weight of 294.76 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-6-oxo-5-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid;hydrochloride is sourced from PubChem (CID 5345387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).