5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine

C23H29BrN6 — CID 18186480

IUPAC5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN(C)CC(C)(C)CNc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C23H29BrN6/c1-23(2,16-30(3)4)15-26-17-10-12-19(13-11-17)28-22-25-14-20(24)21(29-22)27-18-8-6-5-7-9-18/h5-14,26H,15-16H2,1-4H3,(H2,25,27,28,29)
InChIKeyFRSYQNWUEGCPIE-UHFFFAOYSA-N
MW469.43 g/mol
LogP5.73
Rot. Bonds9

About 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine

5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine (PubChem CID 18186480) has the molecular formula C23H29BrN6 and a molecular weight of 469.43 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine
PubChem CID18186480
Molecular FormulaC23H29BrN6
Molecular Weight469.43 g/mol
Exact Mass468.16
IUPAC Name5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine
SMILESCN(C)CC(C)(C)CNc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C23H29BrN6/c1-23(2,16-30(3)4)15-26-17-10-12-19(13-11-17)28-22-25-14-20(24)21(29-22)27-18-8-6-5-7-9-18/h5-14,26H,15-16H2,1-4H3,(H2,25,27,28,29)
InChIKeyFRSYQNWUEGCPIE-UHFFFAOYSA-N
XLogP5.73
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.43
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-2-N-[4-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 11668111
5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine
CID 10275057
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
5-[(4-anilino-5-bromopyrimidin-2-yl)amino]pyridine-2-sulfonamide
CID 58981904
5-bromo-4-N-phenyl-2-N-[4-[3-(propan-2-ylamino)propoxy]phenyl]pyrimidine-2,4-diamine
CID 18186497
5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 18186486
1-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106150117
5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431
3-bromo-2-N-[3-(dimethylamino)-2,2-dimethylpropyl]pyridine-2,5-diamine
CID 79531860
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane
CID 171539826
5-bromo-2-N-methyl-4-N-(4-propylphenyl)pyrimidine-2,4-diamine
CID 80780077

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine (CID 18186480) is 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine is CN(C)CC(C)(C)CNc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine?
The InChIKey is FRSYQNWUEGCPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN6/c1-23(2,16-30(3)4)15-26-17-10-12-19(13-11-17)28-22-25-14-20(24)21(29-22)27-18-8-6-5-7-9-18/h5-14,26H,15-16H2,1-4H3,(H2,25,27,28,29).
What are the key properties of 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine?
5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine has a molecular weight of 469.43 g/mol, XLogP of 5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 18186480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).