(4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C19H19BrN6O4 — CID 90451919

IUPAC(4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C19H19BrN6O4/c1-10(17-24-16(25-30-17)12-3-5-13(20)6-4-12)22-18-21-8-7-15(23-18)26-14(11(2)27)9-29-19(26)28/h3-8,10-11,14,27H,9H2,1-2H3,(H,21,22,23)/t10?,11-,14-/m1/s1
InChIKeyQJFYKXSETKYZJA-MDLDFJCZSA-N
MW475.30 g/mol
LogP3.17
Rot. Bonds6

About (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451919) has the molecular formula C19H19BrN6O4 and a molecular weight of 475.30 g/mol. Its IUPAC name is (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451919
Molecular FormulaC19H19BrN6O4
Molecular Weight475.30 g/mol
Exact Mass474.07
IUPAC Name(4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C19H19BrN6O4/c1-10(17-24-16(25-30-17)12-3-5-13(20)6-4-12)22-18-21-8-7-15(23-18)26-14(11(2)27)9-29-19(26)28/h3-8,10-11,14,27H,9H2,1-2H3,(H,21,22,23)/t10?,11-,14-/m1/s1
InChIKeyQJFYKXSETKYZJA-MDLDFJCZSA-N
XLogP3.17
TPSA126.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451919) is (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is QJFYKXSETKYZJA-MDLDFJCZSA-N. The full InChI is InChI=1S/C19H19BrN6O4/c1-10(17-24-16(25-30-17)12-3-5-13(20)6-4-12)22-18-21-8-7-15(23-18)26-14(11(2)27)9-29-19(26)28/h3-8,10-11,14,27H,9H2,1-2H3,(H,21,22,23)/t10?,11-,14-/m1/s1.
What are the key properties of (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 475.30 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).