1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

C31H30FN3O6S — CID 134201809

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CC2)c2ccccc2)n1
InChIInChI=1S/C31H30FN3O6S/c1-20-13-26(24-15-25(32)30(36)35(17-24)16-22-9-10-28-29(14-22)41-19-40-28)34-31(33-20)42(37,38)12-11-27(39-18-21-7-8-21)23-5-3-2-4-6-23/h2-6,9-10,13-15,17,21,27H,7-8,11-12,16,18-19H2,1H3
InChIKeyVURMYXIMRXXJDX-UHFFFAOYSA-N
MW591.66 g/mol
LogP4.86
Rot. Bonds11

About 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (PubChem CID 134201809) has the molecular formula C31H30FN3O6S and a molecular weight of 591.66 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
PubChem CID134201809
Molecular FormulaC31H30FN3O6S
Molecular Weight591.66 g/mol
Exact Mass591.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CC2)c2ccccc2)n1
InChIInChI=1S/C31H30FN3O6S/c1-20-13-26(24-15-25(32)30(36)35(17-24)16-22-9-10-28-29(14-22)41-19-40-28)34-31(33-20)42(37,38)12-11-27(39-18-21-7-8-21)23-5-3-2-4-6-23/h2-6,9-10,13-15,17,21,27H,7-8,11-12,16,18-19H2,1H3
InChIKeyVURMYXIMRXXJDX-UHFFFAOYSA-N
XLogP4.86
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.66
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one (CID 134201809) is 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is Cc1cc(-c2cc(F)c(=O)n(Cc3ccc4c(c3)OCO4)c2)nc(S(=O)(=O)CCC(OCC2CC2)c2ccccc2)n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
The InChIKey is VURMYXIMRXXJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O6S/c1-20-13-26(24-15-25(32)30(36)35(17-24)16-22-9-10-28-29(14-22)41-19-40-28)34-31(33-20)42(37,38)12-11-27(39-18-21-7-8-21)23-5-3-2-4-6-23/h2-6,9-10,13-15,17,21,27H,7-8,11-12,16,18-19H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-5-[2-[3-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one has a molecular weight of 591.66 g/mol, XLogP of 4.86, 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-(cyclopropylmethoxy)-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-3-fluoropyridin-2-one is sourced from PubChem (CID 134201809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).