(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

C25H31ClN6O3 — CID 90451832

IUPAC(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)nc(N[C@@H](C)c2ccn(-c3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C25H31ClN6O3/c1-15-13-22(32-21(14-34-24(32)33)17(3)35-25(4,5)6)29-23(27-15)28-16(2)20-11-12-31(30-20)19-9-7-18(26)8-10-19/h7-13,16-17,21H,14H2,1-6H3,(H,27,28,29)/t16-,17+,21+/m0/s1
InChIKeyOSLKLIKUEPGFNW-CSODHUTKSA-N
MW499.02 g/mol
LogP5.33
Rot. Bonds7

About (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (PubChem CID 90451832) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
PubChem CID90451832
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)nc(N[C@@H](C)c2ccn(-c3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C25H31ClN6O3/c1-15-13-22(32-21(14-34-24(32)33)17(3)35-25(4,5)6)29-23(27-15)28-16(2)20-11-12-31(30-20)19-9-7-18(26)8-10-19/h7-13,16-17,21H,14H2,1-6H3,(H,27,28,29)/t16-,17+,21+/m0/s1
InChIKeyOSLKLIKUEPGFNW-CSODHUTKSA-N
XLogP5.33
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.02
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (CID 90451832) is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)nc(N[C@@H](C)c2ccn(-c3ccc(Cl)cc3)n2)n1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is OSLKLIKUEPGFNW-CSODHUTKSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-15-13-22(32-21(14-34-24(32)33)17(3)35-25(4,5)6)29-23(27-15)28-16(2)20-11-12-31(30-20)19-9-7-18(26)8-10-19/h7-13,16-17,21H,14H2,1-6H3,(H,27,28,29)/t16-,17+,21+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 499.02 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)pyrazol-3-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).