2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid

C13H11FN2O3S — CID 135949822

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c(SCc2ccccc2F)n1
InChIInChI=1S/C13H11FN2O3S/c14-10-4-2-1-3-8(10)7-20-13-15-9(6-12(18)19)5-11(17)16-13/h1-5H,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyMGILZVKZKXAVIP-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.83
Rot. Bonds5

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

2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid (PubChem CID 135949822) has the molecular formula C13H11FN2O3S and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid
PubChem CID135949822
Molecular FormulaC13H11FN2O3S
Molecular Weight294.31 g/mol
Exact Mass294.05
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c(SCc2ccccc2F)n1
InChIInChI=1S/C13H11FN2O3S/c14-10-4-2-1-3-8(10)7-20-13-15-9(6-12(18)19)5-11(17)16-13/h1-5H,6-7H2,(H,18,19)(H,15,16,17)
InChIKeyMGILZVKZKXAVIP-UHFFFAOYSA-N
XLogP1.83
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
(4-Oxo-6-phenyl-1,4-dihydro-pyrimidin-2-ylsulfanyl)-acetic acid
CID 135449775
2-[(4-Oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]propanoic acid
CID 135425399
2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 140898903
6-Methyl-2-phenethylsulfanyl-1H-pyrimidin-4-one
CID 135401676
4-[(2-fluorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402757
4-[(3-fluorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402758
2-(cinnamylthio)-6-methylpyrimidin-4(1H)-one
CID 135448737
6-Cyclopropyl-2-{[(2,3-difluorophenyl)methyl]sulfanyl}pyrimidin-4-ol
CID 136986968
2-[(3-fluorobenzyl)sulfanyl]-6-methyl-4(3H)-pyrimidinone
CID 135406828

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid (CID 135949822) is 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid is O=C(O)Cc1cc(=O)[nH]c(SCc2ccccc2F)n1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid?
The InChIKey is MGILZVKZKXAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S/c14-10-4-2-1-3-8(10)7-20-13-15-9(6-12(18)19)5-11(17)16-13/h1-5H,6-7H2,(H,18,19)(H,15,16,17).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid?
2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetic acid is sourced from PubChem (CID 135949822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).