(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C23H23F3N6O3 — CID 90451953

IUPAC(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2cnc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1C(F)(F)F
InChIInChI=1S/C23H23F3N6O3/c1-12-8-15(4-5-17(12)23(24,25)26)16-9-28-20(29-10-16)13(2)30-21-27-7-6-19(31-21)32-18(14(3)33)11-35-22(32)34/h4-10,13-14,18,33H,11H2,1-3H3,(H,27,30,31)/t13?,14-,18-/m1/s1
InChIKeyIMQCNVNUOCMQLX-JDPNFYKBSA-N
MW488.47 g/mol
LogP4.14
Rot. Bonds6

About (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90451953) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90451953
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2cnc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1C(F)(F)F
InChIInChI=1S/C23H23F3N6O3/c1-12-8-15(4-5-17(12)23(24,25)26)16-9-28-20(29-10-16)13(2)30-21-27-7-6-19(31-21)32-18(14(3)33)11-35-22(32)34/h4-10,13-14,18,33H,11H2,1-3H3,(H,27,30,31)/t13?,14-,18-/m1/s1
InChIKeyIMQCNVNUOCMQLX-JDPNFYKBSA-N
XLogP4.14
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90451953) is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is Cc1cc(-c2cnc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1C(F)(F)F.
What is the InChIKey of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is IMQCNVNUOCMQLX-JDPNFYKBSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-12-8-15(4-5-17(12)23(24,25)26)16-9-28-20(29-10-16)13(2)30-21-27-7-6-19(31-21)32-18(14(3)33)11-35-22(32)34/h4-10,13-14,18,33H,11H2,1-3H3,(H,27,30,31)/t13?,14-,18-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 488.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-[5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).