4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C11H17N3O3S — CID 114524649

IUPAC4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCN(C)C)c1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7-8(10(15)16)9(13-11(17)12-7)18-6-4-5-14(2)3/h4-6H2,1-3H3,(H,15,16)(H,12,13,17)
InChIKeyUXVNFXHGDKBYJI-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.82
Rot. Bonds6

About 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 114524649) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID114524649
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCN(C)C)c1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7-8(10(15)16)9(13-11(17)12-7)18-6-4-5-14(2)3/h4-6H2,1-3H3,(H,15,16)(H,12,13,17)
InChIKeyUXVNFXHGDKBYJI-UHFFFAOYSA-N
XLogP0.82
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 114524649) is 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCCN(C)C)c1C(=O)O.
What is the InChIKey of 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is UXVNFXHGDKBYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7-8(10(15)16)9(13-11(17)12-7)18-6-4-5-14(2)3/h4-6H2,1-3H3,(H,15,16)(H,12,13,17).
What are the key properties of 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114524649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).