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

C22H23FN6O3 — CID 89490103

IUPAC(4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-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)c1cnc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-20(28-19)27-14(3)15-10-25-21(26-11-15)32-17-6-4-16(23)5-7-17/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14?,18-/m1/s1
InChIKeyCOTZKAKHXASWPG-XPKAQORNSA-N
MW438.46 g/mol
LogP4.35
Rot. Bonds7

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

(4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89490103) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89490103
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-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)c1cnc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-20(28-19)27-14(3)15-10-25-21(26-11-15)32-17-6-4-16(23)5-7-17/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14?,18-/m1/s1
InChIKeyCOTZKAKHXASWPG-XPKAQORNSA-N
XLogP4.35
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89490103) is (4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-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)c1cnc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of (4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is COTZKAKHXASWPG-XPKAQORNSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-20(28-19)27-14(3)15-10-25-21(26-11-15)32-17-6-4-16(23)5-7-17/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14?,18-/m1/s1.
What are the key properties of (4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 438.46 g/mol, XLogP of 4.35, 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-[2-(4-fluorophenoxy)pyrimidin-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).