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

C24H26N4O2 — CID 89489756

IUPAC(4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H26N4O2/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17?,21-/m1/s1
InChIKeyRAJZEQSIULHTBW-FBLFFUNLSA-N
MW402.50 g/mol
LogP5.30
Rot. Bonds6

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

(4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489756) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489756
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H26N4O2/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17?,21-/m1/s1
InChIKeyRAJZEQSIULHTBW-FBLFFUNLSA-N
XLogP5.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489756) is (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is RAJZEQSIULHTBW-FBLFFUNLSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-16(2)21-15-30-24(29)28(21)22-13-14-25-23(27-22)26-17(3)18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17?,21-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 402.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(4-phenylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).