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

C21H21ClN6O3 — CID 118894440

IUPAC(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OC[C@@H]2C2CC2)nc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C21H21ClN6O3/c1-11-9-17(28-16(13-3-4-13)10-30-21(28)29)25-20(23-11)24-12(2)19-26-18(27-31-19)14-5-7-15(22)8-6-14/h5-9,12-13,16H,3-4,10H2,1-2H3,(H,23,24,25)/t12-,16+/m0/s1
InChIKeyWMBOGWARLJPRIM-BLLLJJGKSA-N
MW440.89 g/mol
LogP4.40
Rot. Bonds6

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

(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (PubChem CID 118894440) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
PubChem CID118894440
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one
SMILESCc1cc(N2C(=O)OC[C@@H]2C2CC2)nc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C21H21ClN6O3/c1-11-9-17(28-16(13-3-4-13)10-30-21(28)29)25-20(23-11)24-12(2)19-26-18(27-31-19)14-5-7-15(22)8-6-14/h5-9,12-13,16H,3-4,10H2,1-2H3,(H,23,24,25)/t12-,16+/m0/s1
InChIKeyWMBOGWARLJPRIM-BLLLJJGKSA-N
XLogP4.40
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one (CID 118894440) is (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is Cc1cc(N2C(=O)OC[C@@H]2C2CC2)nc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
The InChIKey is WMBOGWARLJPRIM-BLLLJJGKSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-11-9-17(28-16(13-3-4-13)10-30-21(28)29)25-20(23-11)24-12(2)19-26-18(27-31-19)14-5-7-15(22)8-6-14/h5-9,12-13,16H,3-4,10H2,1-2H3,(H,23,24,25)/t12-,16+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one has a molecular weight of 440.89 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-6-methylpyrimidin-4-yl]-4-cyclopropyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118894440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).