3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one

C19H13ClF3N5O2 — CID 22027862

IUPAC3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESO=C1OCC(C(F)(F)F)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C19H13ClF3N5O2/c20-12-2-1-3-13(9-12)26-17-25-7-5-14(27-17)11-4-6-24-16(8-11)28-15(19(21,22)23)10-30-18(28)29/h1-9,15H,10H2,(H,25,26,27)
InChIKeyYMCKNHNNUMRDEH-UHFFFAOYSA-N
MW435.79 g/mol
LogP4.82
Rot. Bonds4

About 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one

3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 22027862) has the molecular formula C19H13ClF3N5O2 and a molecular weight of 435.79 g/mol. Its IUPAC name is 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID22027862
Molecular FormulaC19H13ClF3N5O2
Molecular Weight435.79 g/mol
Exact Mass435.07
IUPAC Name3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESO=C1OCC(C(F)(F)F)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C19H13ClF3N5O2/c20-12-2-1-3-13(9-12)26-17-25-7-5-14(27-17)11-4-6-24-16(8-11)28-15(19(21,22)23)10-30-18(28)29/h1-9,15H,10H2,(H,25,26,27)
InChIKeyYMCKNHNNUMRDEH-UHFFFAOYSA-N
XLogP4.82
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 22027862) is 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one is O=C1OCC(C(F)(F)F)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.
What is the InChIKey of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is YMCKNHNNUMRDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5O2/c20-12-2-1-3-13(9-12)26-17-25-7-5-14(27-17)11-4-6-24-16(8-11)28-15(19(21,22)23)10-30-18(28)29/h1-9,15H,10H2,(H,25,26,27).
What are the key properties of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one?
3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 435.79 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 22027862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).