2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride

C22H18BrClN4O — CID 44532623

IUPAC2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride
SMILESBrc1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.Cl
InChIInChI=1S/C22H17BrN4O.ClH/c23-16-5-4-6-18(15-16)26-22-24-14-13-21(27-22)25-17-9-11-20(12-10-17)28-19-7-2-1-3-8-19;/h1-15H,(H2,24,25,26,27);1H
InChIKeyHNQMTEUWURVWMM-UHFFFAOYSA-N
MW469.77 g/mol
LogP6.94
Rot. Bonds6

About 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride

2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride (PubChem CID 44532623) has the molecular formula C22H18BrClN4O and a molecular weight of 469.77 g/mol. Its IUPAC name is 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride
PubChem CID44532623
Molecular FormulaC22H18BrClN4O
Molecular Weight469.77 g/mol
Exact Mass468.04
IUPAC Name2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride
SMILESBrc1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.Cl
InChIInChI=1S/C22H17BrN4O.ClH/c23-16-5-4-6-18(15-16)26-22-24-14-13-21(27-22)25-17-9-11-20(12-10-17)28-19-7-2-1-3-8-19;/h1-15H,(H2,24,25,26,27);1H
InChIKeyHNQMTEUWURVWMM-UHFFFAOYSA-N
XLogP6.94
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.77
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride (CID 44532623) is 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride is Brc1cccc(Nc2nccc(Nc3ccc(Oc4ccccc4)cc3)n2)c1.Cl.
What is the InChIKey of 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is HNQMTEUWURVWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O.ClH/c23-16-5-4-6-18(15-16)26-22-24-14-13-21(27-22)25-17-9-11-20(12-10-17)28-19-7-2-1-3-8-19;/h1-15H,(H2,24,25,26,27);1H.
What are the key properties of 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride?
2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 469.77 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44532623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).