(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C21H22ClN5O3S — CID 86269415

IUPAC(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2cnc(-c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C21H22ClN5O3S/c1-11-8-18(27-16(13(3)28)10-30-21(27)29)26-20(24-11)25-12(2)17-9-23-19(31-17)14-4-6-15(22)7-5-14/h4-9,12-13,16,28H,10H2,1-3H3,(H,24,25,26)/t12-,13+,16+/m0/s1
InChIKeyZOKITBNIUWKILT-WOSRLPQWSA-N
MW459.96 g/mol
LogP4.44
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 86269415) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID86269415
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2cnc(-c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C21H22ClN5O3S/c1-11-8-18(27-16(13(3)28)10-30-21(27)29)26-20(24-11)25-12(2)17-9-23-19(31-17)14-4-6-15(22)7-5-14/h4-9,12-13,16,28H,10H2,1-3H3,(H,24,25,26)/t12-,13+,16+/m0/s1
InChIKeyZOKITBNIUWKILT-WOSRLPQWSA-N
XLogP4.44
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

2-(4-(2-Chlorophenyl)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-2-ylamino)ethanol
CID 52941157
3-(4-(2-Chlorophenyl)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-2-ylamino)propane-1,2-diol
CID 52947365
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, 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-(2-phenyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347633
(4S)-3-[2-[1-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90347640
US9434719, 268 as TFA salt
CID 90414838

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 86269415) is (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2cnc(-c3ccc(Cl)cc3)s2)n1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is ZOKITBNIUWKILT-WOSRLPQWSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-11-8-18(27-16(13(3)28)10-30-21(27)29)26-20(24-11)25-12(2)17-9-23-19(31-17)14-4-6-15(22)7-5-14/h4-9,12-13,16,28H,10H2,1-3H3,(H,24,25,26)/t12-,13+,16+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 459.96 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86269415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).