(4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C28H33N5O2 — CID 89490065

IUPAC(4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC(C)(C)[C@H]2c2ccccc2)n1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H33N5O2/c1-20(21-12-14-23(15-13-21)32-18-8-5-9-19-32)30-26-29-17-16-24(31-26)33-25(22-10-6-4-7-11-22)28(2,3)35-27(33)34/h4,6-7,10-17,20,25H,5,8-9,18-19H2,1-3H3,(H,29,30,31)/t20?,25-/m1/s1
InChIKeyDSEQOIQFYSICIW-GBAXHLBXSA-N
MW471.61 g/mol
LogP6.12
Rot. Bonds6

About (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 89490065) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID89490065
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name(4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC(C)(C)[C@H]2c2ccccc2)n1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C28H33N5O2/c1-20(21-12-14-23(15-13-21)32-18-8-5-9-19-32)30-26-29-17-16-24(31-26)33-25(22-10-6-4-7-11-22)28(2,3)35-27(33)34/h4,6-7,10-17,20,25H,5,8-9,18-19H2,1-3H3,(H,29,30,31)/t20?,25-/m1/s1
InChIKeyDSEQOIQFYSICIW-GBAXHLBXSA-N
XLogP6.12
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 56.12
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 (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 89490065) is (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-5,5-dimethyl-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)(C)[C@H]2c2ccccc2)n1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is DSEQOIQFYSICIW-GBAXHLBXSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-20(21-12-14-23(15-13-21)32-18-8-5-9-19-32)30-26-29-17-16-24(31-26)33-25(22-10-6-4-7-11-22)28(2,3)35-27(33)34/h4,6-7,10-17,20,25H,5,8-9,18-19H2,1-3H3,(H,29,30,31)/t20?,25-/m1/s1.
What are the key properties of (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 471.61 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-phenyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).