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

C21H24N6O3 — CID 89490008

IUPAC(4S)-3-[2-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1ccccc1-c1noc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)n1
InChIInChI=1S/C21H24N6O3/c1-12(2)16-11-29-21(28)27(16)17-9-10-22-20(24-17)23-14(4)19-25-18(26-30-19)15-8-6-5-7-13(15)3/h5-10,12,14,16H,11H2,1-4H3,(H,22,23,24)/t14?,16-/m1/s1
InChIKeyMQKIWEAHSLYCLV-BZSJEYESSA-N
MW408.46 g/mol
LogP3.99
Rot. Bonds6

About (4S)-3-[2-[1-[3-(2-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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89490008) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is (4S)-3-[2-[1-[3-(2-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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89490008
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name(4S)-3-[2-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1ccccc1-c1noc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)n1
InChIInChI=1S/C21H24N6O3/c1-12(2)16-11-29-21(28)27(16)17-9-10-22-20(24-17)23-14(4)19-25-18(26-30-19)15-8-6-5-7-13(15)3/h5-10,12,14,16H,11H2,1-4H3,(H,22,23,24)/t14?,16-/m1/s1
InChIKeyMQKIWEAHSLYCLV-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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[3-(2-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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89490008) is (4S)-3-[2-[1-[3-(2-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-(2-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-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1ccccc1-c1noc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)n1.
What is the InChIKey of (4S)-3-[2-[1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is MQKIWEAHSLYCLV-BZSJEYESSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-12(2)16-11-29-21(28)27(16)17-9-10-22-20(24-17)23-14(4)19-25-18(26-30-19)15-8-6-5-7-13(15)3/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-(2-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-(2-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-(2-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 89490008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).