3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide

C24H33N7O3 — CID 58654428

IUPAC3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide
SMILESCOc1ccc(CNCCNC(CC(=O)N(C)C)c2cc(-n3ccnc3)nc(C)n2)cc1OC
InChIInChI=1S/C24H33N7O3/c1-17-28-20(13-23(29-17)31-11-10-26-16-31)19(14-24(32)30(2)3)27-9-8-25-15-18-6-7-21(33-4)22(12-18)34-5/h6-7,10-13,16,19,25,27H,8-9,14-15H2,1-5H3
InChIKeySPWOUDPLLHDBKJ-UHFFFAOYSA-N
MW467.57 g/mol
LogP1.89
Rot. Bonds12

About 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide

3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide (PubChem CID 58654428) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide
PubChem CID58654428
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide
SMILESCOc1ccc(CNCCNC(CC(=O)N(C)C)c2cc(-n3ccnc3)nc(C)n2)cc1OC
InChIInChI=1S/C24H33N7O3/c1-17-28-20(13-23(29-17)31-11-10-26-16-31)19(14-24(32)30(2)3)27-9-8-25-15-18-6-7-21(33-4)22(12-18)34-5/h6-7,10-13,16,19,25,27H,8-9,14-15H2,1-5H3
InChIKeySPWOUDPLLHDBKJ-UHFFFAOYSA-N
XLogP1.89
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)ethylamino]ethylamino]methyl]-2-methoxyphenol
CID 58654367
(3,4-dimethoxyphenyl)-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700148
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864
2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
CID 22488498
4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 69347813
2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 22487873
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N,N-dimethylacetamide
CID 43214494
(2S)-2-[2-ethoxy-4-[(2-imidazol-1-ylethylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 32665247
3-imidazol-1-yl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 54848716
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
3-[2-[(4-methoxy-3-methylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83117123

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide?
The IUPAC name of 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide (CID 58654428) is 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide is COc1ccc(CNCCNC(CC(=O)N(C)C)c2cc(-n3ccnc3)nc(C)n2)cc1OC.
What is the InChIKey of 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide?
The InChIKey is SPWOUDPLLHDBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-17-28-20(13-23(29-17)31-11-10-26-16-31)19(14-24(32)30(2)3)27-9-8-25-15-18-6-7-21(33-4)22(12-18)34-5/h6-7,10-13,16,19,25,27H,8-9,14-15H2,1-5H3.
What are the key properties of 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide?
3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide has a molecular weight of 467.57 g/mol, XLogP of 1.89, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-dimethoxyphenyl)methylamino]ethylamino]-3-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 58654428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).