3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one

C23H24N8O2 — CID 121357746

IUPAC3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCOC4=O)n3)c2)cn1
InChIInChI=1S/C23H24N8O2/c1-29-14-18(11-26-29)16-4-3-5-17(10-16)21-25-13-20(19-12-27-30(2)15-19)22(28-21)24-6-7-31-8-9-33-23(31)32/h3-5,10-15H,6-9H2,1-2H3,(H,24,25,28)
InChIKeyRINBJISAPYEDAA-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.81
Rot. Bonds7

About 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one

3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one (PubChem CID 121357746) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one
PubChem CID121357746
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCOC4=O)n3)c2)cn1
InChIInChI=1S/C23H24N8O2/c1-29-14-18(11-26-29)16-4-3-5-17(10-16)21-25-13-20(19-12-27-30(2)15-19)22(28-21)24-6-7-31-8-9-33-23(31)32/h3-5,10-15H,6-9H2,1-2H3,(H,24,25,28)
InChIKeyRINBJISAPYEDAA-UHFFFAOYSA-N
XLogP2.81
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one (CID 121357746) is 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCCN4CCOC4=O)n3)c2)cn1.
What is the InChIKey of 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is RINBJISAPYEDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-29-14-18(11-26-29)16-4-3-5-17(10-16)21-25-13-20(19-12-27-30(2)15-19)22(28-21)24-6-7-31-8-9-33-23(31)32/h3-5,10-15H,6-9H2,1-2H3,(H,24,25,28).
What are the key properties of 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one?
3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 444.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 121357746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).