N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide

C21H24N6O3 — CID 22488764

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN2c2ccnc(-n3ccnc3)n2)cc1OC
InChIInChI=1S/C21H24N6O3/c1-29-17-6-5-15(12-18(17)30-2)13-24-20(28)16-4-3-10-27(16)19-7-8-23-21(25-19)26-11-9-22-14-26/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,28)
InChIKeyOVVIFTZRRJSNBL-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.96
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 22488764) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID22488764
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCN2c2ccnc(-n3ccnc3)n2)cc1OC
InChIInChI=1S/C21H24N6O3/c1-29-17-6-5-15(12-18(17)30-2)13-24-20(28)16-4-3-10-27(16)19-7-8-23-21(25-19)26-11-9-22-14-26/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,28)
InChIKeyOVVIFTZRRJSNBL-UHFFFAOYSA-N
XLogP1.96
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2R)-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide;N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R)-1-[2-(1,2,4-triazol-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]acetamide;N-[(3,4-dimethoxyphenyl)methyl]-2-[(2R)-1-[2-(triazol-1-yl)pyrimidin-4-yl]pyrrolidin-2-yl]acetamide;(2R)-1-(2-imidazol-1-ylpyrimidin-4-yl)-N-(3H-indol-6-ylmethyl)pyrrolidine-2-carboxamide
CID 159182594
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-[(4-nitrophenyl)methyl]piperidine-2-carboxamide
CID 22711914
(4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 57444837
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 69348436
N-[(4-ethoxy-3-methylphenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
CID 71982018
N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 54141254
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide
CID 22487842
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 54397668
(2S)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 55939570

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide (CID 22488764) is N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide is COc1ccc(CNC(=O)C2CCCN2c2ccnc(-n3ccnc3)n2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is OVVIFTZRRJSNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-29-17-6-5-15(12-18(17)30-2)13-24-20(28)16-4-3-10-27(16)19-7-8-23-21(25-19)26-11-9-22-14-26/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,28).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 22488764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).