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

C20H21N5O3S — CID 90451943

IUPAC(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C20H21N5O3S/c1-12(16-10-22-18(29-16)14-6-4-3-5-7-14)23-19-21-9-8-17(24-19)25-15(13(2)26)11-28-20(25)27/h3-10,12-13,15,26H,11H2,1-2H3,(H,21,23,24)/t12?,13-,15-/m1/s1
InChIKeyJBIBAWVBYNZUKK-JYRZLJSNSA-N
MW411.49 g/mol
LogP3.48
Rot. Bonds6

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

(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90451943) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90451943
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C20H21N5O3S/c1-12(16-10-22-18(29-16)14-6-4-3-5-7-14)23-19-21-9-8-17(24-19)25-15(13(2)26)11-28-20(25)27/h3-10,12-13,15,26H,11H2,1-2H3,(H,21,23,24)/t12?,13-,15-/m1/s1
InChIKeyJBIBAWVBYNZUKK-JYRZLJSNSA-N
XLogP3.48
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4S)-3-[2-[[(1S)-1-(5-phenyl-1,3,4-thiadiazol-2-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541903
US10202371, Example 7
CID 75201320
US9434719, 217 as TFA salt
CID 86269209
US9434719, 223 as TFA salt
CID 86269210
(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 86269412
US9434719, 237 as TFA salt
CID 86269415
US9434719, 251 as TFA salt
CID 86269417
US9434719, 376 as TFA salt
CID 86269626
(S)-4-((R)-1-aminoethyl)-3-(2-(((S)-1-(2-(4-chlorophenyl)thiazol-5-yl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 86269827
US9434719, 389 as TFA salt
CID 86270013
(4S)-3-[2-[1-(1,3-benzothiazol-2-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489822
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-thiophen-2-ylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90343191

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90451943) is (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnc(-c2ccccc2)s1.
What is the InChIKey of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is JBIBAWVBYNZUKK-JYRZLJSNSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12(16-10-22-18(29-16)14-6-4-3-5-7-14)23-19-21-9-8-17(24-19)25-15(13(2)26)11-28-20(25)27/h3-10,12-13,15,26H,11H2,1-2H3,(H,21,23,24)/t12?,13-,15-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[1-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 411.49 g/mol, XLogP of 3.48, 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-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).