3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline

C14H16BrN3O — CID 103589085

IUPAC3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline
SMILESCc1cc(C(C)C)nc(Oc2cc(N)cc(Br)c2)n1
InChIInChI=1S/C14H16BrN3O/c1-8(2)13-4-9(3)17-14(18-13)19-12-6-10(15)5-11(16)7-12/h4-8H,16H2,1-3H3
InChIKeyBAQJWGVPRDPMQO-UHFFFAOYSA-N
MW322.21 g/mol
LogP4.05
Rot. Bonds3

About 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline

3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline (PubChem CID 103589085) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline.

Molecular Properties

Compound Name3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline
PubChem CID103589085
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline
SMILESCc1cc(C(C)C)nc(Oc2cc(N)cc(Br)c2)n1
InChIInChI=1S/C14H16BrN3O/c1-8(2)13-4-9(3)17-14(18-13)19-12-6-10(15)5-11(16)7-12/h4-8H,16H2,1-3H3
InChIKeyBAQJWGVPRDPMQO-UHFFFAOYSA-N
XLogP4.05
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-methylphenoxy)-4-methyl-6-propan-2-ylpyrimidine
CID 107284442
4-bromo-2-methyl-6-propan-2-ylpyridine
CID 91619872
2-(2-bromo-4-fluorophenoxy)-4-methyl-6-propan-2-ylpyrimidine
CID 113491450
4-(3-amino-5-bromophenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103589203
2-methyl-4-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxybenzoic acid
CID 107672524
2-fluoro-4-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxybenzoic acid
CID 107677350
4-methyl-6-propan-2-yl-2-propoxypyrimidine
CID 176993586
[2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyphenyl]methanol
CID 107713463
3-[(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxymethyl]pentan-3-amine
CID 113491586
3-bromo-5-quinoxalin-2-yloxyaniline
CID 103589192
2-(3-bromo-5-fluorophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554983
2-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyacetic acid
CID 114335295

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline?
The IUPAC name of 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline (CID 103589085) is 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline.
What is the SMILES notation for 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline?
The canonical SMILES for 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline is Cc1cc(C(C)C)nc(Oc2cc(N)cc(Br)c2)n1.
What is the InChIKey of 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline?
The InChIKey is BAQJWGVPRDPMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-8(2)13-4-9(3)17-14(18-13)19-12-6-10(15)5-11(16)7-12/h4-8H,16H2,1-3H3.
What are the key properties of 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline?
3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline has a molecular weight of 322.21 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxyaniline is sourced from PubChem (CID 103589085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).