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

C20H15ClF3N5O2 — CID 22027883

IUPAC3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one
SMILESO=C1OCCC(C(F)(F)F)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C20H15ClF3N5O2/c21-13-2-1-3-14(11-13)27-18-26-8-5-15(28-18)12-4-7-25-17(10-12)29-16(20(22,23)24)6-9-31-19(29)30/h1-5,7-8,10-11,16H,6,9H2,(H,26,27,28)
InChIKeyCOXWGPWYVLTVDN-UHFFFAOYSA-N
MW449.82 g/mol
LogP5.21
Rot. Bonds4

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

3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one (PubChem CID 22027883) has the molecular formula C20H15ClF3N5O2 and a molecular weight of 449.82 g/mol. Its IUPAC name is 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one
PubChem CID22027883
Molecular FormulaC20H15ClF3N5O2
Molecular Weight449.82 g/mol
Exact Mass449.09
IUPAC Name3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one
SMILESO=C1OCCC(C(F)(F)F)N1c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C20H15ClF3N5O2/c21-13-2-1-3-14(11-13)27-18-26-8-5-15(28-18)12-4-7-25-17(10-12)29-16(20(22,23)24)6-9-31-19(29)30/h1-5,7-8,10-11,16H,6,9H2,(H,26,27,28)
InChIKeyCOXWGPWYVLTVDN-UHFFFAOYSA-N
XLogP5.21
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.82
LogP ≤ 55.21
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-oxazinan-2-one?
The IUPAC name of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one (CID 22027883) is 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one is O=C1OCCC(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-oxazinan-2-one?
The InChIKey is COXWGPWYVLTVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N5O2/c21-13-2-1-3-14(11-13)27-18-26-8-5-15(28-18)12-4-7-25-17(10-12)29-16(20(22,23)24)6-9-31-19(29)30/h1-5,7-8,10-11,16H,6,9H2,(H,26,27,28).
What are the key properties of 3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one?
3-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,3-oxazinan-2-one has a molecular weight of 449.82 g/mol, XLogP of 5.21, 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-oxazinan-2-one is sourced from PubChem (CID 22027883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).