1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

C33H34F3N3O2S — CID 134202109

IUPAC1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(SCCC(OCc2ccc(F)cc2F)c2ccccc2)n1
InChIInChI=1S/C33H34F3N3O2S/c1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)42-15-14-31(24-10-6-3-7-11-24)41-21-25-12-13-27(34)18-28(25)35/h3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3
InChIKeyKVMBGRGTAZVFHI-UHFFFAOYSA-N
MW593.72 g/mol
LogP8.05
Rot. Bonds11

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

1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (PubChem CID 134202109) has the molecular formula C33H34F3N3O2S and a molecular weight of 593.72 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
PubChem CID134202109
Molecular FormulaC33H34F3N3O2S
Molecular Weight593.72 g/mol
Exact Mass593.23
IUPAC Name1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(SCCC(OCc2ccc(F)cc2F)c2ccccc2)n1
InChIInChI=1S/C33H34F3N3O2S/c1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)42-15-14-31(24-10-6-3-7-11-24)41-21-25-12-13-27(34)18-28(25)35/h3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3
InChIKeyKVMBGRGTAZVFHI-UHFFFAOYSA-N
XLogP8.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The IUPAC name of 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (CID 134202109) is 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The canonical SMILES for 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(CC3CCCCC3)c2)nc(SCCC(OCc2ccc(F)cc2F)c2ccccc2)n1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The InChIKey is KVMBGRGTAZVFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O2S/c1-22-16-30(26-17-29(36)32(40)39(20-26)19-23-8-4-2-5-9-23)38-33(37-22)42-15-14-31(24-10-6-3-7-11-24)41-21-25-12-13-27(34)18-28(25)35/h3,6-7,10-13,16-18,20,23,31H,2,4-5,8-9,14-15,19,21H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one has a molecular weight of 593.72 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-[2-[3-[(2,4-difluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is sourced from PubChem (CID 134202109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).