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

C12H19N3O3S — CID 62402574

IUPAC2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN(C)CCCCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-14(2)6-3-4-7-15-8-5-10(16)13-12(15)19-9-11(17)18/h5,8H,3-4,6-7,9H2,1-2H3,(H,17,18)
InChIKeyBEAWWMJYEGOCSP-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.76
Rot. Bonds8

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

2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (PubChem CID 62402574) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
PubChem CID62402574
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid
SMILESCN(C)CCCCn1ccc(=O)nc1SCC(=O)O
InChIInChI=1S/C12H19N3O3S/c1-14(2)6-3-4-7-15-8-5-10(16)13-12(15)19-9-11(17)18/h5,8H,3-4,6-7,9H2,1-2H3,(H,17,18)
InChIKeyBEAWWMJYEGOCSP-UHFFFAOYSA-N
XLogP0.76
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid (CID 62402574) is 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is CN(C)CCCCn1ccc(=O)nc1SCC(=O)O.
What is the InChIKey of 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is BEAWWMJYEGOCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-14(2)6-3-4-7-15-8-5-10(16)13-12(15)19-9-11(17)18/h5,8H,3-4,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid?
2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 285.37 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)butyl]-4-oxopyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 62402574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).