2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine

C17H16ClN3O — CID 133360947

IUPAC2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine
SMILESCc1ccc(-c2nc(CCNc3ccnc(Cl)c3)co2)cc1
InChIInChI=1S/C17H16ClN3O/c1-12-2-4-13(5-3-12)17-21-15(11-22-17)7-8-19-14-6-9-20-16(18)10-14/h2-6,9-11H,7-8H2,1H3,(H,19,20)
InChIKeyYJPRBMCQTVEEPZ-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.35
Rot. Bonds5

About 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine

2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine (PubChem CID 133360947) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine
PubChem CID133360947
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine
SMILESCc1ccc(-c2nc(CCNc3ccnc(Cl)c3)co2)cc1
InChIInChI=1S/C17H16ClN3O/c1-12-2-4-13(5-3-12)17-21-15(11-22-17)7-8-19-14-6-9-20-16(18)10-14/h2-6,9-11H,7-8H2,1H3,(H,19,20)
InChIKeyYJPRBMCQTVEEPZ-UHFFFAOYSA-N
XLogP4.35
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine?
The IUPAC name of 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine (CID 133360947) is 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine is Cc1ccc(-c2nc(CCNc3ccnc(Cl)c3)co2)cc1.
What is the InChIKey of 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine?
The InChIKey is YJPRBMCQTVEEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-12-2-4-13(5-3-12)17-21-15(11-22-17)7-8-19-14-6-9-20-16(18)10-14/h2-6,9-11H,7-8H2,1H3,(H,19,20).
What are the key properties of 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine?
2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine has a molecular weight of 313.79 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]pyridin-4-amine is sourced from PubChem (CID 133360947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).