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

C20H22N6O2 — CID 90347581

IUPAC4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OCC2(C)C)n1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H22N6O2/c1-14(15-11-22-25(12-15)16-7-5-4-6-8-16)23-18-21-10-9-17(24-18)26-19(27)28-13-20(26,2)3/h4-12,14H,13H2,1-3H3,(H,21,23,24)
InChIKeyDKPARFYBGORXKQ-UHFFFAOYSA-N
MW378.44 g/mol
LogP3.57
Rot. Bonds5

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

4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 90347581) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID90347581
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OCC2(C)C)n1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H22N6O2/c1-14(15-11-22-25(12-15)16-7-5-4-6-8-16)23-18-21-10-9-17(24-18)26-19(27)28-13-20(26,2)3/h4-12,14H,13H2,1-3H3,(H,21,23,24)
InChIKeyDKPARFYBGORXKQ-UHFFFAOYSA-N
XLogP3.57
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 90347581) is 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OCC2(C)C)n1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is DKPARFYBGORXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-14(15-11-22-25(12-15)16-7-5-4-6-8-16)23-18-21-10-9-17(24-18)26-19(27)28-13-20(26,2)3/h4-12,14H,13H2,1-3H3,(H,21,23,24).
What are the key properties of 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 378.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[2-[1-(1-phenylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).