2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one

C17H15FN4O2S — CID 18540821

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C17H15FN4O2S/c1-22-9-13(6-12-7-19-16(24)20-8-12)15(23)21-17(22)25-10-11-2-4-14(18)5-3-11/h2-5,7-9H,6,10H2,1H3,(H,19,20,24)
InChIKeyZGNSNLAKIYZIHE-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.89
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one (PubChem CID 18540821) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one
PubChem CID18540821
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C17H15FN4O2S/c1-22-9-13(6-12-7-19-16(24)20-8-12)15(23)21-17(22)25-10-11-2-4-14(18)5-3-11/h2-5,7-9H,6,10H2,1H3,(H,19,20,24)
InChIKeyZGNSNLAKIYZIHE-UHFFFAOYSA-N
XLogP1.89
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one (CID 18540821) is 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one is Cn1cc(Cc2cnc(=O)[nH]c2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one?
The InChIKey is ZGNSNLAKIYZIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-22-9-13(6-12-7-19-16(24)20-8-12)15(23)21-17(22)25-10-11-2-4-14(18)5-3-11/h2-5,7-9H,6,10H2,1H3,(H,19,20,24).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one has a molecular weight of 358.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-5-[(2-oxo-1H-pyrimidin-5-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 18540821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).