4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H14N4O3S — CID 61494531

IUPAC4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCn2ccnc2)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-8-9(11(17)18)10(15-12(19)14-8)20-6-2-4-16-5-3-13-7-16/h3,5,7H,2,4,6H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyORDXPRHWDMBRTR-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.16
Rot. Bonds6

About 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 61494531) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID61494531
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCCn2ccnc2)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-8-9(11(17)18)10(15-12(19)14-8)20-6-2-4-16-5-3-13-7-16/h3,5,7H,2,4,6H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyORDXPRHWDMBRTR-UHFFFAOYSA-N
XLogP1.16
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
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 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 61494531) is 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCCn2ccnc2)c1C(=O)O.
What is the InChIKey of 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is ORDXPRHWDMBRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-8-9(11(17)18)10(15-12(19)14-8)20-6-2-4-16-5-3-13-7-16/h3,5,7H,2,4,6H2,1H3,(H,17,18)(H,14,15,19).
What are the key properties of 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 61494531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).