5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine

C21H25BrN6 — CID 10275057

IUPAC5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine
SMILESCC(C)NCCNc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H25BrN6/c1-15(2)23-12-13-24-16-8-10-18(11-9-16)27-21-25-14-19(22)20(28-21)26-17-6-4-3-5-7-17/h3-11,14-15,23-24H,12-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyVGDBUSCPHQFLTB-UHFFFAOYSA-N
MW441.38 g/mol
LogP5.14
Rot. Bonds9

About 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine (PubChem CID 10275057) has the molecular formula C21H25BrN6 and a molecular weight of 441.38 g/mol. Its IUPAC name is 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine
PubChem CID10275057
Molecular FormulaC21H25BrN6
Molecular Weight441.38 g/mol
Exact Mass440.13
IUPAC Name5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine
SMILESCC(C)NCCNc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1
InChIInChI=1S/C21H25BrN6/c1-15(2)23-12-13-24-16-8-10-18(11-9-16)27-21-25-14-19(22)20(28-21)26-17-6-4-3-5-7-17/h3-11,14-15,23-24H,12-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyVGDBUSCPHQFLTB-UHFFFAOYSA-N
XLogP5.14
TPSA73.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(dimethylamino)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 11668111
5-bromo-2-N-(4-methylsulfanylphenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 59683156
5-bromo-2-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 18186480
5-[(4-anilino-5-bromopyrimidin-2-yl)amino]pyridine-2-sulfonamide
CID 58981904
5-bromo-2-N-[4-(oxiran-2-ylmethoxy)phenyl]-4-N-phenylpyrimidine-2,4-diamine
CID 18186486
N-[2-[(2-anilino-5-bromopyrimidin-4-yl)amino]ethyl]-N-methylcyclobutanecarboxamide;2-methylpropane
CID 171539826
2-[[2-(4-aminoanilino)-5-bromopyrimidin-4-yl]amino]ethanol
CID 143697332
5-bromo-4-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80728752
5-bromo-4-N-(3-bromophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761231
5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine (CID 10275057) is 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine is CC(C)NCCNc1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1.
What is the InChIKey of 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine?
The InChIKey is VGDBUSCPHQFLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN6/c1-15(2)23-12-13-24-16-8-10-18(11-9-16)27-21-25-14-19(22)20(28-21)26-17-6-4-3-5-7-17/h3-11,14-15,23-24H,12-13H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine has a molecular weight of 441.38 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-phenyl-2-N-[4-[2-(propan-2-ylamino)ethylamino]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 10275057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).