5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline

C14H16ClN3O — CID 88958999

IUPAC5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline
SMILESCC(C)COc1ccc(-c2ccnc(Cl)n2)cc1N
InChIInChI=1S/C14H16ClN3O/c1-9(2)8-19-13-4-3-10(7-11(13)16)12-5-6-17-14(15)18-12/h3-7,9H,8,16H2,1-2H3
InChIKeyCPYWJHGYOMHRMU-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.41
Rot. Bonds4

About 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline

5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline (PubChem CID 88958999) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline.

Molecular Properties

Compound Name5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline
PubChem CID88958999
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline
SMILESCC(C)COc1ccc(-c2ccnc(Cl)n2)cc1N
InChIInChI=1S/C14H16ClN3O/c1-9(2)8-19-13-4-3-10(7-11(13)16)12-5-6-17-14(15)18-12/h3-7,9H,8,16H2,1-2H3
InChIKeyCPYWJHGYOMHRMU-UHFFFAOYSA-N
XLogP3.41
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.41
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 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline?
The IUPAC name of 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline (CID 88958999) is 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline.
What is the SMILES notation for 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline?
The canonical SMILES for 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline is CC(C)COc1ccc(-c2ccnc(Cl)n2)cc1N.
What is the InChIKey of 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline?
The InChIKey is CPYWJHGYOMHRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9(2)8-19-13-4-3-10(7-11(13)16)12-5-6-17-14(15)18-12/h3-7,9H,8,16H2,1-2H3.
What are the key properties of 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline?
5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline has a molecular weight of 277.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropyrimidin-4-yl)-2-(2-methylpropoxy)aniline is sourced from PubChem (CID 88958999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).