(4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C22H22F2N6O3 — CID 90347647

IUPAC(4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(Oc2ccc(F)cc2F)cn1
InChIInChI=1S/C22H22F2N6O3/c1-12(2)17-11-32-22(31)30(17)19-6-7-25-21(29-19)28-13(3)20-26-9-15(10-27-20)33-18-5-4-14(23)8-16(18)24/h4-10,12-13,17H,11H2,1-3H3,(H,25,28,29)/t13?,17-/m1/s1
InChIKeyRGTTYTDAHHXXTQ-LRHAYUFXSA-N
MW456.45 g/mol
LogP4.49
Rot. Bonds7

About (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90347647) has the molecular formula C22H22F2N6O3 and a molecular weight of 456.45 g/mol. Its IUPAC name is (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90347647
Molecular FormulaC22H22F2N6O3
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name(4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(Oc2ccc(F)cc2F)cn1
InChIInChI=1S/C22H22F2N6O3/c1-12(2)17-11-32-22(31)30(17)19-6-7-25-21(29-19)28-13(3)20-26-9-15(10-27-20)33-18-5-4-14(23)8-16(18)24/h4-10,12-13,17H,11H2,1-3H3,(H,25,28,29)/t13?,17-/m1/s1
InChIKeyRGTTYTDAHHXXTQ-LRHAYUFXSA-N
XLogP4.49
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90347647) is (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(Oc2ccc(F)cc2F)cn1.
What is the InChIKey of (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is RGTTYTDAHHXXTQ-LRHAYUFXSA-N. The full InChI is InChI=1S/C22H22F2N6O3/c1-12(2)17-11-32-22(31)30(17)19-6-7-25-21(29-19)28-13(3)20-26-9-15(10-27-20)33-18-5-4-14(23)8-16(18)24/h4-10,12-13,17H,11H2,1-3H3,(H,25,28,29)/t13?,17-/m1/s1.
What are the key properties of (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 456.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-[5-(2,4-difluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).