4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide

C22H26N6O2 — CID 90492316

IUPAC4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
SMILESCc1nc(OCCNC(=O)c2ccc(Cn3ccnc3)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C22H26N6O2/c1-17-25-20(28-10-2-3-11-28)14-21(26-17)30-13-9-24-22(29)19-6-4-18(5-7-19)15-27-12-8-23-16-27/h4-8,12,14,16H,2-3,9-11,13,15H2,1H3,(H,24,29)
InChIKeyGLKTZTSDMXFYNZ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.44
Rot. Bonds8

About 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide

4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide (PubChem CID 90492316) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
PubChem CID90492316
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
SMILESCc1nc(OCCNC(=O)c2ccc(Cn3ccnc3)cc2)cc(N2CCCC2)n1
InChIInChI=1S/C22H26N6O2/c1-17-25-20(28-10-2-3-11-28)14-21(26-17)30-13-9-24-22(29)19-6-4-18(5-7-19)15-27-12-8-23-16-27/h4-8,12,14,16H,2-3,9-11,13,15H2,1H3,(H,24,29)
InChIKeyGLKTZTSDMXFYNZ-UHFFFAOYSA-N
XLogP2.44
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-acetamido-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492069
4-butoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491896
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]pyridine-2-carboxamide
CID 90492267
3-chloro-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491961
4-(imidazol-1-ylmethyl)-N-(3-methoxypropyl)benzamide
CID 43918906
4-(imidazol-1-ylmethyl)-N-[2-(2-methoxyethoxy)ethyl]benzamide
CID 86844740
2-methoxy-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90492269
2-(3-methylphenyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90492143
N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]cyclobutanecarboxamide
CID 90492360
2,4-dimethoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide
CID 90491866
2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90492130
2-(4-methoxyphenoxy)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]acetamide
CID 90492141

Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide?
The IUPAC name of 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide (CID 90492316) is 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide is Cc1nc(OCCNC(=O)c2ccc(Cn3ccnc3)cc2)cc(N2CCCC2)n1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide?
The InChIKey is GLKTZTSDMXFYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-17-25-20(28-10-2-3-11-28)14-21(26-17)30-13-9-24-22(29)19-6-4-18(5-7-19)15-27-12-8-23-16-27/h4-8,12,14,16H,2-3,9-11,13,15H2,1H3,(H,24,29).
What are the key properties of 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide?
4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide has a molecular weight of 406.49 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]benzamide is sourced from PubChem (CID 90492316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).