4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid

C23H23FN4O3S — CID 59900381

IUPAC4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(n2cc(Cc3cncnc3)c(=O)nc2SCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN4O3S/c24-19-5-1-15(2-6-19)13-32-23-27-21(29)18(9-16-10-25-14-26-11-16)12-28(23)20-7-3-17(4-8-20)22(30)31/h1-2,5-6,10-12,14,17,20H,3-4,7-9,13H2,(H,30,31)
InChIKeyHEVPJCHCZLBKGC-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.87
Rot. Bonds7

About 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid

4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 59900381) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid
PubChem CID59900381
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(n2cc(Cc3cncnc3)c(=O)nc2SCc2ccc(F)cc2)CC1
InChIInChI=1S/C23H23FN4O3S/c24-19-5-1-15(2-6-19)13-32-23-27-21(29)18(9-16-10-25-14-26-11-16)12-28(23)20-7-3-17(4-8-20)22(30)31/h1-2,5-6,10-12,14,17,20H,3-4,7-9,13H2,(H,30,31)
InChIKeyHEVPJCHCZLBKGC-UHFFFAOYSA-N
XLogP3.87
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid (CID 59900381) is 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(n2cc(Cc3cncnc3)c(=O)nc2SCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is HEVPJCHCZLBKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c24-19-5-1-15(2-6-19)13-32-23-27-21(29)18(9-16-10-25-14-26-11-16)12-28(23)20-7-3-17(4-8-20)22(30)31/h1-2,5-6,10-12,14,17,20H,3-4,7-9,13H2,(H,30,31).
What are the key properties of 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid?
4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59900381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).