2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid

C14H13FN2O4S — CID 18768439

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CO)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O4S/c15-11-3-1-9(2-4-11)8-22-14-16-13(21)10(7-18)5-17(14)6-12(19)20/h1-5,18H,6-8H2,(H,19,20)
InChIKeyBZIQUTYQTOMQFV-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid

2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid (PubChem CID 18768439) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid
PubChem CID18768439
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CO)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O4S/c15-11-3-1-9(2-4-11)8-22-14-16-13(21)10(7-18)5-17(14)6-12(19)20/h1-5,18H,6-8H2,(H,19,20)
InChIKeyBZIQUTYQTOMQFV-UHFFFAOYSA-N
XLogP1.25
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
CID 162083420
4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid
CID 23395747
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]acetamide
CID 10211505
4-[2-[1-[2-[[4-(4-chlorophenyl)phenyl]methyl-methylamino]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-5-yl]ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 87918543
N-dodecyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-1-yl]-N-methylacetamide
CID 18470446
5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one
CID 87539481
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]-N-[2-[hexyl(methyl)amino]-2-oxoethyl]-N-methylacetamide
CID 59900400
N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
N-(2-aminoethyl)-N-[[4-(4-chlorophenyl)phenyl]methyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395766
2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-1-[2-oxo-2-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]ethyl]pyrimidin-4-one
CID 70137445
1-[2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 70135033
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 23395801

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid (CID 18768439) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid is O=C(O)Cn1cc(CO)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid?
The InChIKey is BZIQUTYQTOMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c15-11-3-1-9(2-4-11)8-22-14-16-13(21)10(7-18)5-17(14)6-12(19)20/h1-5,18H,6-8H2,(H,19,20).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid?
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid has a molecular weight of 324.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 18768439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).