(4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C23H23BrN4O2 — CID 89489896

IUPAC(4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN4O2/c1-15(16-9-11-18(24)12-10-16)26-21-25-14-13-19(27-21)28-20(17-7-5-4-6-8-17)23(2,3)30-22(28)29/h4-15,20H,1-3H3,(H,25,26,27)/t15-,20-/m0/s1
InChIKeyNERQCIRQPAPYLV-YWZLYKJASA-N
MW467.37 g/mol
LogP5.89
Rot. Bonds5

About (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 89489896) has the molecular formula C23H23BrN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID89489896
Molecular FormulaC23H23BrN4O2
Molecular Weight467.37 g/mol
Exact Mass466.10
IUPAC Name(4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C23H23BrN4O2/c1-15(16-9-11-18(24)12-10-16)26-21-25-14-13-19(27-21)28-20(17-7-5-4-6-8-17)23(2,3)30-22(28)29/h4-15,20H,1-3H3,(H,25,26,27)/t15-,20-/m0/s1
InChIKeyNERQCIRQPAPYLV-YWZLYKJASA-N
XLogP5.89
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 89489896) is (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccc(Br)cc1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is NERQCIRQPAPYLV-YWZLYKJASA-N. The full InChI is InChI=1S/C23H23BrN4O2/c1-15(16-9-11-18(24)12-10-16)26-21-25-14-13-19(27-21)28-20(17-7-5-4-6-8-17)23(2,3)30-22(28)29/h4-15,20H,1-3H3,(H,25,26,27)/t15-,20-/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 467.37 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrimidin-4-yl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).