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

C12H19N3O3S — CID 55070685

IUPAC2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(CCN(C)C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-9(4-6-14(2)3)15-7-5-10(16)13-12(15)19-8-11(17)18/h5,7,9H,4,6,8H2,1-3H3,(H,17,18)
InChIKeyIINJTIIJBRFJHM-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.93
Rot. Bonds7

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

2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 55070685) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID55070685
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCC(CCN(C)C)n1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-9(4-6-14(2)3)15-7-5-10(16)13-12(15)19-8-11(17)18/h5,7,9H,4,6,8H2,1-3H3,(H,17,18)
InChIKeyIINJTIIJBRFJHM-UHFFFAOYSA-N
XLogP0.93
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 55070685) is 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CC(CCN(C)C)n1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is IINJTIIJBRFJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9(4-6-14(2)3)15-7-5-10(16)13-12(15)19-8-11(17)18/h5,7,9H,4,6,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 285.37 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)butan-2-yl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 55070685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).