1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

C33H26Cl2F3N3O3S — CID 134202110

IUPAC1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)nc(S(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1
InChIInChI=1S/C33H26Cl2F3N3O3S/c1-20-13-30(24-15-29(38)32(42)41(18-24)17-21-7-10-26(34)27(35)14-21)40-33(39-20)45(43)12-11-31(22-5-3-2-4-6-22)44-19-23-8-9-25(36)16-28(23)37/h2-10,13-16,18,31H,11-12,17,19H2,1H3
InChIKeyWXAFQCMMUOFFLV-UHFFFAOYSA-N
MW672.56 g/mol
LogP7.84
Rot. Bonds11

About 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (PubChem CID 134202110) has the molecular formula C33H26Cl2F3N3O3S and a molecular weight of 672.56 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
PubChem CID134202110
Molecular FormulaC33H26Cl2F3N3O3S
Molecular Weight672.56 g/mol
Exact Mass671.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)nc(S(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1
InChIInChI=1S/C33H26Cl2F3N3O3S/c1-20-13-30(24-15-29(38)32(42)41(18-24)17-21-7-10-26(34)27(35)14-21)40-33(39-20)45(43)12-11-31(22-5-3-2-4-6-22)44-19-23-8-9-25(36)16-28(23)37/h2-10,13-16,18,31H,11-12,17,19H2,1H3
InChIKeyWXAFQCMMUOFFLV-UHFFFAOYSA-N
XLogP7.84
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.56
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (CID 134202110) is 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c2)nc(S(=O)CCC(OCc2ccc(F)cc2F)c2ccccc2)n1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The InChIKey is WXAFQCMMUOFFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26Cl2F3N3O3S/c1-20-13-30(24-15-29(38)32(42)41(18-24)17-21-7-10-26(34)27(35)14-21)40-33(39-20)45(43)12-11-31(22-5-3-2-4-6-22)44-19-23-8-9-25(36)16-28(23)37/h2-10,13-16,18,31H,11-12,17,19H2,1H3.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one has a molecular weight of 672.56 g/mol, XLogP of 7.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfinyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is sourced from PubChem (CID 134202110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).