2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C12H10N2O3S — CID 135449775

IUPAC2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)
InChIKeyNVFIGQYDZXKAEK-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.61
Rot. Bonds4

About 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid

2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 135449775) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID135449775
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)
InChIKeyNVFIGQYDZXKAEK-UHFFFAOYSA-N
XLogP1.61
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 135449775) is 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is O=C(O)CSc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is NVFIGQYDZXKAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 262.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 135449775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).