8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one

C21H27N3O4S — CID 160975175

IUPAC8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one
SMILESCc1cc(-c2nc(CS(C)(=O)=O)ncc2OCC2CC2)c2n(c1=O)CC(C)(C)C2
InChIInChI=1S/C21H27N3O4S/c1-13-7-15(16-8-21(2,3)12-24(16)20(13)25)19-17(28-10-14-5-6-14)9-22-18(23-19)11-29(4,26)27/h7,9,14H,5-6,8,10-12H2,1-4H3
InChIKeySYTOPDLBBZGAEM-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.53
Rot. Bonds6

About 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one

8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one (PubChem CID 160975175) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one.

Molecular Properties

Compound Name8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one
PubChem CID160975175
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one
SMILESCc1cc(-c2nc(CS(C)(=O)=O)ncc2OCC2CC2)c2n(c1=O)CC(C)(C)C2
InChIInChI=1S/C21H27N3O4S/c1-13-7-15(16-8-21(2,3)12-24(16)20(13)25)19-17(28-10-14-5-6-14)9-22-18(23-19)11-29(4,26)27/h7,9,14H,5-6,8,10-12H2,1-4H3
InChIKeySYTOPDLBBZGAEM-UHFFFAOYSA-N
XLogP2.53
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one with MolForge

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Related Compounds

8-[2-(cyclopropylmethoxy)-5-methylsulfanylphenyl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one
CID 122633953
7,7-dimethyl-2-(methylsulfonylmethyl)-6,8-dihydroquinazolin-5-one
CID 62474010
(2S)-8-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methoxy-6-methyl-2,3-dihydro-1H-indolizin-5-one
CID 122633966
N-[4-(2,4-difluorophenoxy)-3-(2,2,6-trimethyl-5-oxo-1,3-dihydroindolizin-8-yl)phenyl]methanesulfonamide
CID 122623690
N-[5-(cyclopropylmethoxy)-4-(7-fluoro-2-methyl-1-oxoisoquinolin-4-yl)pyrimidin-2-yl]ethanesulfonamide
CID 118022460
4-[3-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]-6-fluoro-2-methylisoquinolin-1-one
CID 118022951
4-[5-(cyclopropylmethoxy)-2-methylsulfonylpyrimidin-4-yl]-7-fluoro-2-methyl-1H-isoquinoline
CID 172809202
N-[5-(cyclopropylmethoxy)-4-(2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinolin-4-yl)pyrimidin-2-yl]methanesulfinamide;hydrate
CID 162334376
5-bromo-4-(cyclopropylmethoxy)-2-methylpyridine
CID 144638458
5-[2-(cyclopropylmethoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-1,4-dimethylpyridin-2-one
CID 123784594
4-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-2-methyl-2,6-naphthyridin-1-one
CID 118028015
4-(cyclopentylmethoxy)-3-methylbenzenesulfonamide
CID 61344661

Frequently Asked Questions

What is the IUPAC name of 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one?
The IUPAC name of 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one (CID 160975175) is 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one.
What is the SMILES notation for 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one?
The canonical SMILES for 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one is Cc1cc(-c2nc(CS(C)(=O)=O)ncc2OCC2CC2)c2n(c1=O)CC(C)(C)C2.
What is the InChIKey of 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one?
The InChIKey is SYTOPDLBBZGAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-13-7-15(16-8-21(2,3)12-24(16)20(13)25)19-17(28-10-14-5-6-14)9-22-18(23-19)11-29(4,26)27/h7,9,14H,5-6,8,10-12H2,1-4H3.
What are the key properties of 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one?
8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one has a molecular weight of 417.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(cyclopropylmethoxy)-2-(methylsulfonylmethyl)pyrimidin-4-yl]-2,2,6-trimethyl-1,3-dihydroindolizin-5-one is sourced from PubChem (CID 160975175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).