4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

C23H22F2N2O2S — CID 135797267

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=C/CSc2nc(C(C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H22F2N2O2S/c1-14(20-18(24)7-4-8-19(20)25)21-15(2)22(28)27-23(26-21)30-13-5-6-16-9-11-17(29-3)12-10-16/h4-12,14H,13H2,1-3H3,(H,26,27,28)/b6-5+
InChIKeyRPUXUCACLDJRBP-AATRIKPKSA-N
MW428.50 g/mol
LogP5.32
Rot. Bonds7

About 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one

4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135797267) has the molecular formula C23H22F2N2O2S and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135797267
Molecular FormulaC23H22F2N2O2S
Molecular Weight428.50 g/mol
Exact Mass428.14
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCOc1ccc(/C=C/CSc2nc(C(C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H22F2N2O2S/c1-14(20-18(24)7-4-8-19(20)25)21-15(2)22(28)27-23(26-21)30-13-5-6-16-9-11-17(29-3)12-10-16/h4-12,14H,13H2,1-3H3,(H,26,27,28)/b6-5+
InChIKeyRPUXUCACLDJRBP-AATRIKPKSA-N
XLogP5.32
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135797267) is 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is COc1ccc(/C=C/CSc2nc(C(C)c3c(F)cccc3F)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is RPUXUCACLDJRBP-AATRIKPKSA-N. The full InChI is InChI=1S/C23H22F2N2O2S/c1-14(20-18(24)7-4-8-19(20)25)21-15(2)22(28)27-23(26-21)30-13-5-6-16-9-11-17(29-3)12-10-16/h4-12,14H,13H2,1-3H3,(H,26,27,28)/b6-5+.
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 428.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]sulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).