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

C27H24F2N4O6S3 — CID 162083420

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
SMILESCSc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O.O=C(O)Cn1ccc(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3S2.C13H11FN2O3S/c1-21-11-6-17(7-12(18)19)14(16-13(11)20)22-8-9-2-4-10(15)5-3-9;14-10-3-1-9(2-4-10)8-20-13-15-11(17)5-6-16(13)7-12(18)19/h2-6H,7-8H2,1H3,(H,18,19);1-6H,7-8H2,(H,18,19)
InChIKeyZCQGVXWSJCTJTI-UHFFFAOYSA-N
MW634.71 g/mol
LogP4.24
Rot. Bonds11

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

2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid (PubChem CID 162083420) has the molecular formula C27H24F2N4O6S3 and a molecular weight of 634.71 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
PubChem CID162083420
Molecular FormulaC27H24F2N4O6S3
Molecular Weight634.71 g/mol
Exact Mass634.08
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
SMILESCSc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O.O=C(O)Cn1ccc(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C14H13FN2O3S2.C13H11FN2O3S/c1-21-11-6-17(7-12(18)19)14(16-13(11)20)22-8-9-2-4-10(15)5-3-9;14-10-3-1-9(2-4-10)8-20-13-15-11(17)5-6-16(13)7-12(18)19/h2-6H,7-8H2,1H3,(H,18,19);1-6H,7-8H2,(H,18,19)
InChIKeyZCQGVXWSJCTJTI-UHFFFAOYSA-N
XLogP4.24
TPSA144.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.71
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid
CID 18768439
2-[5-chloro-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(diethylamino)ethyl]acetamide
CID 10189403
2-[5-bromo-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-[2-(diethylamino)ethyl]-N-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]acetamide
CID 71046428
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
2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
CID 143241935
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-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(iodomethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 89345752
3-[2-[(4-fluorophenyl)methylsulfanyl]-1-[2-[methyl(octyl)amino]-2-oxoethyl]-4-oxopyrimidin-5-yl]-3-(2-oxo-1H-pyrimidin-5-yl)propanoic acid
CID 18540791
5-[(dimethylamino)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1-methylpyrimidin-4-one
CID 87539481
2-[1-(4-fluorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetic acid
CID 62404177
N-[2-(diethylamino)ethyl]-2-[6-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-2-yl]-N-[[4-(2-methylpropyl)phenyl]methyl]acetamide
CID 143241912

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 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) is 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid is CSc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O.O=C(O)Cn1ccc(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid?
The InChIKey is ZCQGVXWSJCTJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S2.C13H11FN2O3S/c1-21-11-6-17(7-12(18)19)14(16-13(11)20)22-8-9-2-4-10(15)5-3-9;14-10-3-1-9(2-4-10)8-20-13-15-11(17)5-6-16(13)7-12(18)19/h2-6H,7-8H2,1H3,(H,18,19);1-6H,7-8H2,(H,18,19).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid?
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid has a molecular weight of 634.71 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanyl-4-oxopyrimidin-1-yl]acetic acid;2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 162083420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).