4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline

C20H18N4O — CID 122506562

IUPAC4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline
SMILESCc1ccc(N)cc1-c1cnc2nc(COc3ccccc3)cn2c1
InChIInChI=1S/C20H18N4O/c1-14-7-8-16(21)9-19(14)15-10-22-20-23-17(12-24(20)11-15)13-25-18-5-3-2-4-6-18/h2-12H,13,21H2,1H3
InChIKeyXFCUZTLFILSNMU-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.87
Rot. Bonds4

About 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline

4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline (PubChem CID 122506562) has the molecular formula C20H18N4O and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline.

Molecular Properties

Compound Name4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline
PubChem CID122506562
Molecular FormulaC20H18N4O
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline
SMILESCc1ccc(N)cc1-c1cnc2nc(COc3ccccc3)cn2c1
InChIInChI=1S/C20H18N4O/c1-14-7-8-16(21)9-19(14)15-10-22-20-23-17(12-24(20)11-15)13-25-18-5-3-2-4-6-18/h2-12H,13,21H2,1H3
InChIKeyXFCUZTLFILSNMU-UHFFFAOYSA-N
XLogP3.87
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline?
The IUPAC name of 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline (CID 122506562) is 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline.
What is the SMILES notation for 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline?
The canonical SMILES for 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline is Cc1ccc(N)cc1-c1cnc2nc(COc3ccccc3)cn2c1.
What is the InChIKey of 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline?
The InChIKey is XFCUZTLFILSNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O/c1-14-7-8-16(21)9-19(14)15-10-22-20-23-17(12-24(20)11-15)13-25-18-5-3-2-4-6-18/h2-12H,13,21H2,1H3.
What are the key properties of 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline?
4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline has a molecular weight of 330.39 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(phenoxymethyl)imidazo[1,2-a]pyrimidin-6-yl]aniline is sourced from PubChem (CID 122506562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).