2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

C11H17N3O3S — CID 55070638

IUPAC2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(Cn1ccc(=O)nc1SCC(=O)O)N(C)C
InChIInChI=1S/C11H17N3O3S/c1-8(13(2)3)6-14-5-4-9(15)12-11(14)18-7-10(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyKZTXXIBAGSKYGM-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.37
Rot. Bonds6

About 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid

2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 55070638) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID55070638
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(Cn1ccc(=O)nc1SCC(=O)O)N(C)C
InChIInChI=1S/C11H17N3O3S/c1-8(13(2)3)6-14-5-4-9(15)12-11(14)18-7-10(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyKZTXXIBAGSKYGM-UHFFFAOYSA-N
XLogP0.37
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 55070638) is 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CC(Cn1ccc(=O)nc1SCC(=O)O)N(C)C.
What is the InChIKey of 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is KZTXXIBAGSKYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-8(13(2)3)6-14-5-4-9(15)12-11(14)18-7-10(16)17/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 271.34 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)propyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 55070638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).