6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine

C17H14BrClN4O — CID 22547356

IUPAC6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(Oc2ccc(Br)cc2)c1N
InChIInChI=1S/C17H14BrClN4O/c1-10-2-5-12(19)8-14(10)23-16-15(20)17(22-9-21-16)24-13-6-3-11(18)4-7-13/h2-9H,20H2,1H3,(H,21,22,23)
InChIKeyMMQWHEBGDJVLNJ-UHFFFAOYSA-N
MW405.68 g/mol
LogP5.32
Rot. Bonds4

About 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine

6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine (PubChem CID 22547356) has the molecular formula C17H14BrClN4O and a molecular weight of 405.68 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine
PubChem CID22547356
Molecular FormulaC17H14BrClN4O
Molecular Weight405.68 g/mol
Exact Mass404.00
IUPAC Name6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine
SMILESCc1ccc(Cl)cc1Nc1ncnc(Oc2ccc(Br)cc2)c1N
InChIInChI=1S/C17H14BrClN4O/c1-10-2-5-12(19)8-14(10)23-16-15(20)17(22-9-21-16)24-13-6-3-11(18)4-7-13/h2-9H,20H2,1H3,(H,21,22,23)
InChIKeyMMQWHEBGDJVLNJ-UHFFFAOYSA-N
XLogP5.32
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.68
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(5-chloro-2-methylphenyl)-6-(3,4-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22547350
6-(4-chloro-3-methylphenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine
CID 22547316
4-N-(5-chloro-2-methylphenyl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543594
4-N-(5-chloro-2-methoxyphenyl)-6-(4-methylphenoxy)pyrimidine-4,5-diamine
CID 22546079
6-(4-bromophenoxy)-4-N-(2-chlorophenyl)pyrimidine-4,5-diamine
CID 19147998
4-N-(5-chloro-2-methylphenyl)-6-N-(4-methoxyphenyl)pyrimidine-4,5,6-triamine
CID 22547262
6-(4-bromophenoxy)-4-N-(2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19142963
4-N-(2-bromo-5-chlorophenyl)-6-methoxypyrimidine-4,5-diamine
CID 81263462
6-(4-bromophenoxy)-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19149185
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22547277
6-(4-chloro-3,5-dimethylphenoxy)-4-N-(2,5-difluorophenyl)pyrimidine-4,5-diamine
CID 19153183
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine (CID 22547356) is 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine is Cc1ccc(Cl)cc1Nc1ncnc(Oc2ccc(Br)cc2)c1N.
What is the InChIKey of 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine?
The InChIKey is MMQWHEBGDJVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O/c1-10-2-5-12(19)8-14(10)23-16-15(20)17(22-9-21-16)24-13-6-3-11(18)4-7-13/h2-9H,20H2,1H3,(H,21,22,23).
What are the key properties of 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine?
6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine has a molecular weight of 405.68 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-4-N-(5-chloro-2-methylphenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 22547356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).