3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

C21H31BrN6O — CID 71171304

IUPAC3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(N(C)C)nc(N(C)CC(C)(C)C)c2Br)c1
InChIInChI=1S/C21H31BrN6O/c1-13-9-10-14(19(29)23-5)11-15(13)24-17-16(22)18(26-20(25-17)27(6)7)28(8)12-21(2,3)4/h9-11H,12H2,1-8H3,(H,23,29)(H,24,25,26)
InChIKeyDQUKOCVTMDULSZ-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.20
Rot. Bonds6

About 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide

3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 71171304) has the molecular formula C21H31BrN6O and a molecular weight of 463.42 g/mol. Its IUPAC name is 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID71171304
Molecular FormulaC21H31BrN6O
Molecular Weight463.42 g/mol
Exact Mass462.17
IUPAC Name3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2nc(N(C)C)nc(N(C)CC(C)(C)C)c2Br)c1
InChIInChI=1S/C21H31BrN6O/c1-13-9-10-14(19(29)23-5)11-15(13)24-17-16(22)18(26-20(25-17)27(6)7)28(8)12-21(2,3)4/h9-11H,12H2,1-8H3,(H,23,29)(H,24,25,26)
InChIKeyDQUKOCVTMDULSZ-UHFFFAOYSA-N
XLogP4.20
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-ethylpyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 58928535
3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-methylsulfonyl-5-nitropyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 58928536
3-[[5-cyano-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10300310
3-[[5-bromo-6-(2,2-dimethylpropylamino)-2-(methylamino)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide;dichloromethane;3-[[6-(2,2-dimethylpropylamino)-2-(methylamino)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 158660235
3-[[6-[2,2-dimethylpropyl(methyl)amino]-2-(4-methyl-1,4-diazepan-1-yl)-5-(methyliminomethyl)pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 163857275
3-[[3-cyano-6-(cyclopentylamino)-4-[2,2-dimethylpropyl(methyl)amino]-2-pyridinyl]amino]-N,4-dimethylbenzamide
CID 59082086
CID 88896400
CID 88896400
3-[[5-cyano-6-[2,2-dimethylpropyl(methyl)amino]-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide
CID 10278211
3-(2,2-dimethylpropylamino)-N,4-dimethylbenzamide
CID 61325560
tert-butyl 3-[[4-[2,2-dimethylpropyl(methyl)amino]-5-isocyano-6-[2-methyl-5-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 58928533
3-[[4-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-2-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800435
3-[[2-[2,2-dimethylpropyl(methyl)amino]-6-fluoropyrimidin-4-yl]amino]-N-methoxy-4-methylbenzamide
CID 20800491

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide (CID 71171304) is 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2nc(N(C)C)nc(N(C)CC(C)(C)C)c2Br)c1.
What is the InChIKey of 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is DQUKOCVTMDULSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN6O/c1-13-9-10-14(19(29)23-5)11-15(13)24-17-16(22)18(26-20(25-17)27(6)7)28(8)12-21(2,3)4/h9-11H,12H2,1-8H3,(H,23,29)(H,24,25,26).
What are the key properties of 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 463.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-(dimethylamino)-6-[2,2-dimethylpropyl(methyl)amino]pyrimidin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 71171304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).