4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C23H22F2N2O3S — CID 135949039

IUPAC4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(Cc3c(F)cccc3F)c(C(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H22F2N2O3S/c1-13(2)21-19(11-16-17(24)5-4-6-18(16)25)26-23(27-22(21)29)31-12-20(28)14-7-9-15(30-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,26,27,29)
InChIKeyFQLBWBZMOUKQPE-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.75
Rot. Bonds8

About 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135949039) has the molecular formula C23H22F2N2O3S and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135949039
Molecular FormulaC23H22F2N2O3S
Molecular Weight444.50 g/mol
Exact Mass444.13
IUPAC Name4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCOc1ccc(C(=O)CSc2nc(Cc3c(F)cccc3F)c(C(C)C)c(=O)[nH]2)cc1
InChIInChI=1S/C23H22F2N2O3S/c1-13(2)21-19(11-16-17(24)5-4-6-18(16)25)26-23(27-22(21)29)31-12-20(28)14-7-9-15(30-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,26,27,29)
InChIKeyFQLBWBZMOUKQPE-UHFFFAOYSA-N
XLogP4.75
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135949039) is 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is COc1ccc(C(=O)CSc2nc(Cc3c(F)cccc3F)c(C(C)C)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is FQLBWBZMOUKQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O3S/c1-13(2)21-19(11-16-17(24)5-4-6-18(16)25)26-23(27-22(21)29)31-12-20(28)14-7-9-15(30-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,26,27,29).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 444.50 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).