5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C26H38N6O2 — CID 123198915

IUPAC5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC(C)(C)C2C(C)C)n1)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C26H38N6O2/c1-18(2)23-26(4,5)34-25(33)32(23)22-11-12-27-24(29-22)28-19(3)21-9-7-20(8-10-21)17-31-15-13-30(6)14-16-31/h7-12,18-19,23H,13-17H2,1-6H3,(H,27,28,29)
InChIKeyKWMMPMXUWBFWCS-UHFFFAOYSA-N
MW466.63 g/mol
LogP4.16
Rot. Bonds7

About 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 123198915) has the molecular formula C26H38N6O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID123198915
Molecular FormulaC26H38N6O2
Molecular Weight466.63 g/mol
Exact Mass466.31
IUPAC Name5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC(C)(C)C2C(C)C)n1)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C26H38N6O2/c1-18(2)23-26(4,5)34-25(33)32(23)22-11-12-27-24(29-22)28-19(3)21-9-7-20(8-10-21)17-31-15-13-30(6)14-16-31/h7-12,18-19,23H,13-17H2,1-6H3,(H,27,28,29)
InChIKeyKWMMPMXUWBFWCS-UHFFFAOYSA-N
XLogP4.16
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 123198915) is 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC(C)(C)C2C(C)C)n1)c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is KWMMPMXUWBFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O2/c1-18(2)23-26(4,5)34-25(33)32(23)22-11-12-27-24(29-22)28-19(3)21-9-7-20(8-10-21)17-31-15-13-30(6)14-16-31/h7-12,18-19,23H,13-17H2,1-6H3,(H,27,28,29).
What are the key properties of 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 466.63 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-[1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123198915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).