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

C39H57BrCl2N12O2 — CID 158660235

IUPAC3-[[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
SMILESCNC(=O)c1ccc(C)c(Nc2cc(NCC(C)(C)C)nc(NC)n2)c1.CNC(=O)c1ccc(C)c(Nc2nc(NC)nc(NCC(C)(C)C)c2Br)c1.ClCCl
InChIInChI=1S/C19H27BrN6O.C19H28N6O.CH2Cl2/c1-11-7-8-12(17(27)21-5)9-13(11)24-16-14(20)15(23-10-19(2,3)4)25-18(22-6)26-16;1-12-7-8-13(17(26)20-5)9-14(12)23-16-10-15(22-11-19(2,3)4)24-18(21-6)25-16;2-1-3/h7-9H,10H2,1-6H3,(H,21,27)(H3,22,23,24,25,26);7-10H,11H2,1-6H3,(H,20,26)(H3,21,22,23,24,25);1H2
InChIKeyICQWECLDHQTLQY-UHFFFAOYSA-N
MW876.78 g/mol
LogP8.96
Rot. Bonds12

About 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

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 (PubChem CID 158660235) has the molecular formula C39H57BrCl2N12O2 and a molecular weight of 876.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID158660235
Molecular FormulaC39H57BrCl2N12O2
Molecular Weight876.78 g/mol
Exact Mass874.33
IUPAC Name3-[[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
SMILESCNC(=O)c1ccc(C)c(Nc2cc(NCC(C)(C)C)nc(NC)n2)c1.CNC(=O)c1ccc(C)c(Nc2nc(NC)nc(NCC(C)(C)C)c2Br)c1.ClCCl
InChIInChI=1S/C19H27BrN6O.C19H28N6O.CH2Cl2/c1-11-7-8-12(17(27)21-5)9-13(11)24-16-14(20)15(23-10-19(2,3)4)25-18(22-6)26-16;1-12-7-8-13(17(26)20-5)9-14(12)23-16-10-15(22-11-19(2,3)4)24-18(21-6)25-16;2-1-3/h7-9H,10H2,1-6H3,(H,21,27)(H3,22,23,24,25,26);7-10H,11H2,1-6H3,(H,20,26)(H3,21,22,23,24,25);1H2
InChIKeyICQWECLDHQTLQY-UHFFFAOYSA-N
XLogP8.96
TPSA181.94 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500876.78
LogP ≤ 58.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1ccc(C)c(Nc2cc(NCC(C)(C)C)nc(NC)n2)c1.CNC(=O)c1ccc(C)c(Nc2nc(NC)nc(NCC(C)(C)C)c2Br)c1.ClCCl.
What is the InChIKey of 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?
The InChIKey is ICQWECLDHQTLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN6O.C19H28N6O.CH2Cl2/c1-11-7-8-12(17(27)21-5)9-13(11)24-16-14(20)15(23-10-19(2,3)4)25-18(22-6)26-16;1-12-7-8-13(17(26)20-5)9-14(12)23-16-10-15(22-11-19(2,3)4)24-18(21-6)25-16;2-1-3/h7-9H,10H2,1-6H3,(H,21,27)(H3,22,23,24,25,26);7-10H,11H2,1-6H3,(H,20,26)(H3,21,22,23,24,25);1H2.
What are the key properties of 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?
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 has a molecular weight of 876.78 g/mol, XLogP of 8.96, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158660235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).