2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline

C16H21N3O — CID 46831136

IUPAC2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline
SMILESCOc1cncnc1-c1ccc(CC(C)(C)C)c(N)c1
InChIInChI=1S/C16H21N3O/c1-16(2,3)8-12-6-5-11(7-13(12)17)15-14(20-4)9-18-10-19-15/h5-7,9-10H,8,17H2,1-4H3
InChIKeyKESQNTIOKJFEAL-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.32
Rot. Bonds3

About 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline

2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline (PubChem CID 46831136) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline
PubChem CID46831136
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline
SMILESCOc1cncnc1-c1ccc(CC(C)(C)C)c(N)c1
InChIInChI=1S/C16H21N3O/c1-16(2,3)8-12-6-5-11(7-13(12)17)15-14(20-4)9-18-10-19-15/h5-7,9-10H,8,17H2,1-4H3
InChIKeyKESQNTIOKJFEAL-UHFFFAOYSA-N
XLogP3.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline?
The IUPAC name of 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline (CID 46831136) is 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline?
The canonical SMILES for 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline is COc1cncnc1-c1ccc(CC(C)(C)C)c(N)c1.
What is the InChIKey of 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline?
The InChIKey is KESQNTIOKJFEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2,3)8-12-6-5-11(7-13(12)17)15-14(20-4)9-18-10-19-15/h5-7,9-10H,8,17H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline?
2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline has a molecular weight of 271.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-5-(5-methoxypyrimidin-4-yl)aniline is sourced from PubChem (CID 46831136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).