(4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H24N6O3 — CID 71542000

IUPAC(4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cccc(-c2noc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)n2)c1
InChIInChI=1S/C21H24N6O3/c1-12(2)16-11-29-21(28)27(16)17-8-9-22-20(24-17)23-14(4)19-25-18(26-30-19)15-7-5-6-13(3)10-15/h5-10,12,14,16H,11H2,1-4H3,(H,22,23,24)/t14?,16-/m1/s1
InChIKeyGOBJPRCTHVAYDE-BZSJEYESSA-N
MW408.46 g/mol
LogP3.99
Rot. Bonds6

About (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542000) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542000
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cccc(-c2noc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)n2)c1
InChIInChI=1S/C21H24N6O3/c1-12(2)16-11-29-21(28)27(16)17-8-9-22-20(24-17)23-14(4)19-25-18(26-30-19)15-7-5-6-13(3)10-15/h5-10,12,14,16H,11H2,1-4H3,(H,22,23,24)/t14?,16-/m1/s1
InChIKeyGOBJPRCTHVAYDE-BZSJEYESSA-N
XLogP3.99
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(S)-3-(2-(((S)-1-(5-(4-Fluoro-3-methylphenyl)pyrimidin-2-YL)ethyl)amino)pyrimidin-4-YL)-4-isopropyloxazolidin-2-one
CID 71542286
(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
(R)-3-amino-1-((S)-2-(3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 45487898
(4S)-3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541908
Mutant IDH1 inhibitor
CID 71542482
(4S)-3-[2-[[(1S)-1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479018
(4S)-3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489879
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
CID 89489907
(4S)-3-[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490086
(4S)-3-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490150
4,4-dimethyl-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 132219770
US10696665, Example 16
CID 139507515

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542000) is (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1cccc(-c2noc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)n2)c1.
What is the InChIKey of (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is GOBJPRCTHVAYDE-BZSJEYESSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-12(2)16-11-29-21(28)27(16)17-8-9-22-20(24-17)23-14(4)19-25-18(26-30-19)15-7-5-6-13(3)10-15/h5-10,12,14,16H,11H2,1-4H3,(H,22,23,24)/t14?,16-/m1/s1.
What are the key properties of (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 408.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).