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

C22H29N5O2 — CID 86730249

IUPAC4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OCC2(C)C)n1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H29N5O2/c1-16(17-7-9-18(10-8-17)26-13-5-4-6-14-26)24-20-23-12-11-19(25-20)27-21(28)29-15-22(27,2)3/h7-12,16H,4-6,13-15H2,1-3H3,(H,23,24,25)
InChIKeyYXTHNONOTJBSFP-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.38
Rot. Bonds5

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

4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 86730249) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID86730249
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OCC2(C)C)n1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H29N5O2/c1-16(17-7-9-18(10-8-17)26-13-5-4-6-14-26)24-20-23-12-11-19(25-20)27-21(28)29-15-22(27,2)3/h7-12,16H,4-6,13-15H2,1-3H3,(H,23,24,25)
InChIKeyYXTHNONOTJBSFP-UHFFFAOYSA-N
XLogP4.38
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.38
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 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 86730249) is 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OCC2(C)C)n1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is YXTHNONOTJBSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16(17-7-9-18(10-8-17)26-13-5-4-6-14-26)24-20-23-12-11-19(25-20)27-21(28)29-15-22(27,2)3/h7-12,16H,4-6,13-15H2,1-3H3,(H,23,24,25).
What are the key properties of 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 395.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[2-[1-(4-piperidin-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).