1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one

C33H29FN4O4S — CID 145445115

About 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one (PubChem CID 145445115) has the molecular formula C33H29FN4O4S and a molecular weight of 596.68 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one
• PubChem CID: 145445115
• Molecular Formula: C33H29FN4O4S
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.19
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one
• SMILES: Cc1cc(-c2cnc(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(SCCC(OCc2ccccc2F)c2ccccc2)n1
• InChI: InChI=1S/C33H29FN4O4S/c1-22-15-28(26-17-35-33(39)38(19-26)18-23-11-12-30-31(16-23)42-21-41-30)37-32(36-22)43-14-13-29(24-7-3-2-4-8-24)40-20-25-9-5-6-10-27(25)34/h2-12,15-17,19,29H,13-14,18,20-21H2,1H3
• InChIKey: PCXQUOIGPYSQLX-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 88.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one (CID 145445115) is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one is Cc1cc(-c2cnc(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(SCCC(OCc2ccccc2F)c2ccccc2)n1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one?

The InChIKey is PCXQUOIGPYSQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4S/c1-22-15-28(26-17-35-33(39)38(19-26)18-23-11-12-30-31(16-23)42-21-41-30)37-32(36-22)43-14-13-29(24-7-3-2-4-8-24)40-20-25-9-5-6-10-27(25)34/h2-12,15-17,19,29H,13-14,18,20-21H2,1H3.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one?

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one has a molecular weight of 596.68 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]pyrimidin-2-one is sourced from PubChem (CID 145445115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).