2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

C10H15N3O3S — CID 55143200

IUPAC2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCCNC(CCSc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-2-11-7(9(15)16)4-6-17-10-12-5-3-8(14)13-10/h3,5,7,11H,2,4,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyLBEQUPMNCOHBLG-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.31
Rot. Bonds7

About 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid

2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (PubChem CID 55143200) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
PubChem CID55143200
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid
SMILESCCNC(CCSc1nccc(=O)[nH]1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-2-11-7(9(15)16)4-6-17-10-12-5-3-8(14)13-10/h3,5,7,11H,2,4,6H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyLBEQUPMNCOHBLG-UHFFFAOYSA-N
XLogP0.31
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid (CID 55143200) is 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is CCNC(CCSc1nccc(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
The InChIKey is LBEQUPMNCOHBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-2-11-7(9(15)16)4-6-17-10-12-5-3-8(14)13-10/h3,5,7,11H,2,4,6H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid?
2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 55143200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).