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

C20H18N4O — CID 170262730

IUPAC2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
SMILESCc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CC3)CNC4=O)n2)cc1
InChIInChI=1S/C20H18N4O/c1-12-2-4-13(5-3-12)18-21-9-6-15(24-18)16-10-14-17(23-16)20(7-8-20)11-22-19(14)25/h2-6,9-10,23H,7-8,11H2,1H3,(H,22,25)
InChIKeyHGOQOSNBIUWVIX-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.22
Rot. Bonds2

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

2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (PubChem CID 170262730) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
PubChem CID170262730
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one
SMILESCc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CC3)CNC4=O)n2)cc1
InChIInChI=1S/C20H18N4O/c1-12-2-4-13(5-3-12)18-21-9-6-15(24-18)16-10-14-17(23-16)20(7-8-20)11-22-19(14)25/h2-6,9-10,23H,7-8,11H2,1H3,(H,22,25)
InChIKeyHGOQOSNBIUWVIX-UHFFFAOYSA-N
XLogP3.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The IUPAC name of 2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one (CID 170262730) is 2-[2-(4-methylphenyl)pyrimidin-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-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The canonical SMILES for 2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is Cc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CC3)CNC4=O)n2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
The InChIKey is HGOQOSNBIUWVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-12-2-4-13(5-3-12)18-21-9-6-15(24-18)16-10-14-17(23-16)20(7-8-20)11-22-19(14)25/h2-6,9-10,23H,7-8,11H2,1H3,(H,22,25).
What are the key properties of 2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one?
2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one has a molecular weight of 330.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,1'-cyclopropane]-4-one is sourced from PubChem (CID 170262730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).