6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid

C19H32N2O3S — CID 139215441

IUPAC6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C19H32N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-19-20-16(18(23)24)15-17(22)21-19/h15H,2-14H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyPURGYCOILNIUBN-UHFFFAOYSA-N
MW368.54 g/mol
LogP5.26
Rot. Bonds15

About 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid

6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid (PubChem CID 139215441) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid
PubChem CID139215441
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Name6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid
SMILESCCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C19H32N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-19-20-16(18(23)24)15-17(22)21-19/h15H,2-14H2,1H3,(H,23,24)(H,20,21,22)
InChIKeyPURGYCOILNIUBN-UHFFFAOYSA-N
XLogP5.26
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid (CID 139215441) is 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid is CCCCCCCCCCCCCCSc1nc(C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid?
The InChIKey is PURGYCOILNIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-19-20-16(18(23)24)15-17(22)21-19/h15H,2-14H2,1H3,(H,23,24)(H,20,21,22).
What are the key properties of 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid?
6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid has a molecular weight of 368.54 g/mol, XLogP of 5.26, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-tetradecylsulfanyl-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 139215441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).