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

C23H31N5O2 — CID 86730232

IUPAC(4S)-3-[2-[1-(4-piperidin-1-ylphenyl)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(N2CCCCC2)cc1
InChIInChI=1S/C23H31N5O2/c1-16(2)20-15-30-23(29)28(20)21-11-12-24-22(26-21)25-17(3)18-7-9-19(10-8-18)27-13-5-4-6-14-27/h7-12,16-17,20H,4-6,13-15H2,1-3H3,(H,24,25,26)/t17?,20-/m1/s1
InChIKeyNEKGXIIMUAXULQ-UUSAFJCLSA-N
MW409.53 g/mol
LogP4.62
Rot. Bonds6

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

(4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 86730232) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID86730232
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name(4S)-3-[2-[1-(4-piperidin-1-ylphenyl)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(N2CCCCC2)cc1
InChIInChI=1S/C23H31N5O2/c1-16(2)20-15-30-23(29)28(20)21-11-12-24-22(26-21)25-17(3)18-7-9-19(10-8-18)27-13-5-4-6-14-27/h7-12,16-17,20H,4-6,13-15H2,1-3H3,(H,24,25,26)/t17?,20-/m1/s1
InChIKeyNEKGXIIMUAXULQ-UUSAFJCLSA-N
XLogP4.62
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 86730232) is (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)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(N2CCCCC2)cc1.
What is the InChIKey of (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is NEKGXIIMUAXULQ-UUSAFJCLSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-16(2)20-15-30-23(29)28(20)21-11-12-24-22(26-21)25-17(3)18-7-9-19(10-8-18)27-13-5-4-6-14-27/h7-12,16-17,20H,4-6,13-15H2,1-3H3,(H,24,25,26)/t17?,20-/m1/s1.
What are the key properties of (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 409.53 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).