2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

C23H26BrN6O+ — CID 166709294

IUPAC2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CC[N+](C)(C)C3)ncc1Br
InChIInChI=1S/C23H25BrN6O/c1-25-22(31)18-6-4-5-7-20(18)28-21-19(24)13-26-23(29-21)27-17-9-8-16-14-30(2,3)11-10-15(16)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H2-,25,26,27,28,29,31)/p+1
InChIKeyIADBTWRLFBMHCG-UHFFFAOYSA-O
MW482.41 g/mol
LogP4.22
Rot. Bonds5

About 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 166709294) has the molecular formula C23H26BrN6O+ and a molecular weight of 482.41 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID166709294
Molecular FormulaC23H26BrN6O+
Molecular Weight482.41 g/mol
Exact Mass481.13
IUPAC Name2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CC[N+](C)(C)C3)ncc1Br
InChIInChI=1S/C23H25BrN6O/c1-25-22(31)18-6-4-5-7-20(18)28-21-19(24)13-26-23(29-21)27-17-9-8-16-14-30(2,3)11-10-15(16)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H2-,25,26,27,28,29,31)/p+1
InChIKeyIADBTWRLFBMHCG-UHFFFAOYSA-O
XLogP4.22
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 166709294) is 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)CC[N+](C)(C)C3)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is IADBTWRLFBMHCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25BrN6O/c1-25-22(31)18-6-4-5-7-20(18)28-21-19(24)13-26-23(29-21)27-17-9-8-16-14-30(2,3)11-10-15(16)12-17/h4-9,12-13H,10-11,14H2,1-3H3,(H2-,25,26,27,28,29,31)/p+1.
What are the key properties of 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 482.41 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 166709294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).