4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine

C18H17BrN4O — CID 22540817

IUPAC4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
SMILESCc1cc(C)cc(Oc2ncnc(Nc3cccc(Br)c3)c2N)c1
InChIInChI=1S/C18H17BrN4O/c1-11-6-12(2)8-15(7-11)24-18-16(20)17(21-10-22-18)23-14-5-3-4-13(19)9-14/h3-10H,20H2,1-2H3,(H,21,22,23)
InChIKeyNGGUUMQQKJYIBQ-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.97
Rot. Bonds4

About 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine

4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine (PubChem CID 22540817) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
PubChem CID22540817
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
SMILESCc1cc(C)cc(Oc2ncnc(Nc3cccc(Br)c3)c2N)c1
InChIInChI=1S/C18H17BrN4O/c1-11-6-12(2)8-15(7-11)24-18-16(20)17(21-10-22-18)23-14-5-3-4-13(19)9-14/h3-10H,20H2,1-2H3,(H,21,22,23)
InChIKeyNGGUUMQQKJYIBQ-UHFFFAOYSA-N
XLogP4.97
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methoxyphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148333
4-N-(3-bromophenyl)-6-naphthalen-1-yloxypyrimidine-4,5-diamine
CID 22541507
6-(4-chloro-3-methylphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148294
6-(4-methylphenoxy)-4-N-phenylpyrimidine-4,5-diamine
CID 19147718
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540745
6-(3,5-dimethylphenoxy)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5-diamine
CID 22540722
6-ethoxy-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148280
4-N-(3,5-dimethylphenyl)-6-(4-propan-2-ylphenoxy)pyrimidine-4,5-diamine
CID 22540925
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547551
4-N-(3-bromophenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544393
6-(4-bromophenoxy)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19149185

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine (CID 22540817) is 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine is Cc1cc(C)cc(Oc2ncnc(Nc3cccc(Br)c3)c2N)c1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The InChIKey is NGGUUMQQKJYIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-11-6-12(2)8-15(7-11)24-18-16(20)17(21-10-22-18)23-14-5-3-4-13(19)9-14/h3-10H,20H2,1-2H3,(H,21,22,23).
What are the key properties of 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine has a molecular weight of 385.27 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 22540817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).