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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Related Compounds

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
N-[[4-(4-chloro-2-fluorophenyl)phenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one
CID 87974067
N-[[4-(4-chlorophenyl)-3-fluorophenyl]methyl]-N-methylformamide;2-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1-methylpyrimidin-4-one
CID 87973310
3-[2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-4-oxopyrimidin-5-yl]-N-octyl-3-(2-oxo-1H-pyrimidin-5-yl)propanamide
CID 18540805
4-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]butanoic acid
CID 23395747
2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(hydroxymethyl)-4-oxopyrimidin-1-yl]acetic acid
CID 18768439
N-decyl-4-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-5-(pyrimidin-5-ylmethyl)pyrimidin-1-yl]butanamide
CID 18470395
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
2-(4-chloro-3-methylphenoxy)-5-[[5-[(2-methoxypyrimidin-5-yl)methyl]-1-methyl-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 67952634
N-[[4-(4-chlorophenyl)phenyl]methyl]-N-[2-(dimethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(6-methoxy-3-pyridinyl)methyl]-4-oxopyrimidin-1-yl]acetamide
CID 91309558
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

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).