2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one

C22H22N4O — CID 171838332

IUPAC2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
SMILESCCc1ccc(-c2ncc(C)c(-c3cc4c([nH]3)C3(CC3)CNC4=O)n2)cc1
InChIInChI=1S/C22H22N4O/c1-3-14-4-6-15(7-5-14)20-23-11-13(2)18(26-20)17-10-16-19(25-17)22(8-9-22)12-24-21(16)27/h4-7,10-11,25H,3,8-9,12H2,1-2H3,(H,24,27)
InChIKeyDWUHCQLRRKXIAF-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.78
Rot. Bonds3

About 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one

2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (PubChem CID 171838332) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
PubChem CID171838332
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
SMILESCCc1ccc(-c2ncc(C)c(-c3cc4c([nH]3)C3(CC3)CNC4=O)n2)cc1
InChIInChI=1S/C22H22N4O/c1-3-14-4-6-15(7-5-14)20-23-11-13(2)18(26-20)17-10-16-19(25-17)22(8-9-22)12-24-21(16)27/h4-7,10-11,25H,3,8-9,12H2,1-2H3,(H,24,27)
InChIKeyDWUHCQLRRKXIAF-UHFFFAOYSA-N
XLogP3.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The IUPAC name of 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (CID 171838332) is 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The canonical SMILES for 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is CCc1ccc(-c2ncc(C)c(-c3cc4c([nH]3)C3(CC3)CNC4=O)n2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The InChIKey is DWUHCQLRRKXIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-3-14-4-6-15(7-5-14)20-23-11-13(2)18(26-20)17-10-16-19(25-17)22(8-9-22)12-24-21(16)27/h4-7,10-11,25H,3,8-9,12H2,1-2H3,(H,24,27).
What are the key properties of 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one has a molecular weight of 358.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-5-methylpyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is sourced from PubChem (CID 171838332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).