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

C27H31N5O2 — CID 86730246

IUPAC(4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H31N5O2/c1-20(21-11-13-23(14-12-21)31-17-7-4-8-18-31)29-25-28-16-15-24(30-25)32-26(33)34-19-27(32,2)22-9-5-3-6-10-22/h3,5-6,9-16,20H,4,7-8,17-19H2,1-2H3,(H,28,29,30)/t20?,27-/m1/s1
InChIKeyYVODIRDFZUWKBG-MQBBKVSDSA-N
MW457.58 g/mol
LogP5.51
Rot. Bonds6

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

(4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 86730246) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID86730246
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C27H31N5O2/c1-20(21-11-13-23(14-12-21)31-17-7-4-8-18-31)29-25-28-16-15-24(30-25)32-26(33)34-19-27(32,2)22-9-5-3-6-10-22/h3,5-6,9-16,20H,4,7-8,17-19H2,1-2H3,(H,28,29,30)/t20?,27-/m1/s1
InChIKeyYVODIRDFZUWKBG-MQBBKVSDSA-N
XLogP5.51
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 86730246) is (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@]2(C)c2ccccc2)n1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is YVODIRDFZUWKBG-MQBBKVSDSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-20(21-11-13-23(14-12-21)31-17-7-4-8-18-31)29-25-28-16-15-24(30-25)32-26(33)34-19-27(32,2)22-9-5-3-6-10-22/h3,5-6,9-16,20H,4,7-8,17-19H2,1-2H3,(H,28,29,30)/t20?,27-/m1/s1.
What are the key properties of (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 457.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).