4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine

C14H12ClF3N6O — CID 3702183

IUPAC4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(C2=NOC(CNc3ncc(C(F)(F)F)cc3Cl)C2)n1
InChIInChI=1S/C14H12ClF3N6O/c15-9-3-7(14(16,17)18)5-21-12(9)22-6-8-4-11(24-25-8)10-1-2-20-13(19)23-10/h1-3,5,8H,4,6H2,(H,21,22)(H2,19,20,23)
InChIKeyOJPVPDBQTZRESW-UHFFFAOYSA-N
MW372.74 g/mol
LogP2.73
Rot. Bonds4

About 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine

4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine (PubChem CID 3702183) has the molecular formula C14H12ClF3N6O and a molecular weight of 372.74 g/mol. Its IUPAC name is 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine
PubChem CID3702183
Molecular FormulaC14H12ClF3N6O
Molecular Weight372.74 g/mol
Exact Mass372.07
IUPAC Name4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(C2=NOC(CNc3ncc(C(F)(F)F)cc3Cl)C2)n1
InChIInChI=1S/C14H12ClF3N6O/c15-9-3-7(14(16,17)18)5-21-12(9)22-6-8-4-11(24-25-8)10-1-2-20-13(19)23-10/h1-3,5,8H,4,6H2,(H,21,22)(H2,19,20,23)
InChIKeyOJPVPDBQTZRESW-UHFFFAOYSA-N
XLogP2.73
TPSA98.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.74
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine (CID 3702183) is 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine is Nc1nccc(C2=NOC(CNc3ncc(C(F)(F)F)cc3Cl)C2)n1.
What is the InChIKey of 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine?
The InChIKey is OJPVPDBQTZRESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N6O/c15-9-3-7(14(16,17)18)5-21-12(9)22-6-8-4-11(24-25-8)10-1-2-20-13(19)23-10/h1-3,5,8H,4,6H2,(H,21,22)(H2,19,20,23).
What are the key properties of 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine?
4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine has a molecular weight of 372.74 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 3702183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).