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

C20H21ClN6O4 — CID 90451991

IUPAC(4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-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)c2nc(-c3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C20H21ClN6O4/c1-10-8-16(27-15(12(3)28)9-30-20(27)29)24-19(22-10)23-11(2)18-25-17(26-31-18)13-4-6-14(21)7-5-13/h4-8,11-12,15,28H,9H2,1-3H3,(H,22,23,24)/t11-,12+,15+/m0/s1
InChIKeyUFZIIKCLHDLDOA-YWPYICTPSA-N
MW444.88 g/mol
LogP3.37
Rot. Bonds6

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

(4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451991) has the molecular formula C20H21ClN6O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-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-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451991
Molecular FormulaC20H21ClN6O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name(4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-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)c2nc(-c3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C20H21ClN6O4/c1-10-8-16(27-15(12(3)28)9-30-20(27)29)24-19(22-10)23-11(2)18-25-17(26-31-18)13-4-6-14(21)7-5-13/h4-8,11-12,15,28H,9H2,1-3H3,(H,22,23,24)/t11-,12+,15+/m0/s1
InChIKeyUFZIIKCLHDLDOA-YWPYICTPSA-N
XLogP3.37
TPSA126.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-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-[3-(4-chlorophenyl)-1,2,4-oxadiazol-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-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451991) is (4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-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-[3-(4-chlorophenyl)-1,2,4-oxadiazol-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-[3-(4-chlorophenyl)-1,2,4-oxadiazol-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)c2nc(-c3ccc(Cl)cc3)no2)n1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is UFZIIKCLHDLDOA-YWPYICTPSA-N. The full InChI is InChI=1S/C20H21ClN6O4/c1-10-8-16(27-15(12(3)28)9-30-20(27)29)24-19(22-10)23-11(2)18-25-17(26-31-18)13-4-6-14(21)7-5-13/h4-8,11-12,15,28H,9H2,1-3H3,(H,22,23,24)/t11-,12+,15+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 444.88 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).