(2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate

C21H18F2N2O3S — CID 135445564

IUPAC(2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(C(=O)Oc3ccc(F)cc3F)cc2)n1
InChIInChI=1S/C21H18F2N2O3S/c1-2-3-16-11-19(26)25-21(24-16)29-12-13-4-6-14(7-5-13)20(27)28-18-9-8-15(22)10-17(18)23/h4-11H,2-3,12H2,1H3,(H,24,25,26)
InChIKeyKQFVRRAAGRPGGL-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.51
Rot. Bonds7

About (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate

(2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135445564) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135445564
Molecular FormulaC21H18F2N2O3S
Molecular Weight416.45 g/mol
Exact Mass416.10
IUPAC Name(2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCCCc1cc(=O)[nH]c(SCc2ccc(C(=O)Oc3ccc(F)cc3F)cc2)n1
InChIInChI=1S/C21H18F2N2O3S/c1-2-3-16-11-19(26)25-21(24-16)29-12-13-4-6-14(7-5-13)20(27)28-18-9-8-15(22)10-17(18)23/h4-11H,2-3,12H2,1H3,(H,24,25,26)
InChIKeyKQFVRRAAGRPGGL-UHFFFAOYSA-N
XLogP4.51
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 135797288
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949009
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135949036
4-[(2,6-difluorophenyl)methyl]-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135949039
5-ethyl-4-(3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136229902
4-(2-fluorobenzoyl)-5-isopropyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136229904
4-(3-fluorobenzoyl)-5-isopropyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136229905
4-(3,5-difluorobenzoyl)-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136229913
5-benzyl-2-{[2-(2-fluorophenoxy)ethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135467347
1-(3,4-Difluorophenyl)-2-{[5-(4-fluorophenoxy)-4-hydroxy-6-methyl-2-pyrimidinyl]sulfanyl}-1-ethanone
CID 135520966
4-(2-fluorobenzoyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 136229897
4-(3-fluorobenzoyl)-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 136229898

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135445564) is (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is CCCc1cc(=O)[nH]c(SCc2ccc(C(=O)Oc3ccc(F)cc3F)cc2)n1.
What is the InChIKey of (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is KQFVRRAAGRPGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-2-3-16-11-19(26)25-21(24-16)29-12-13-4-6-14(7-5-13)20(27)28-18-9-8-15(22)10-17(18)23/h4-11H,2-3,12H2,1H3,(H,24,25,26).
What are the key properties of (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
(2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 416.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 4-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135445564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).