3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C25H32N6O3 — CID 139507515

IUPAC3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1CCN(C(CC)c2ccc([C@H](C)Nc3nccc(N4CCOC4=O)n3)cc2)CC1
InChIInChI=1S/C25H32N6O3/c1-4-21(29-12-14-30(15-13-29)23(32)5-2)20-8-6-19(7-9-20)18(3)27-24-26-11-10-22(28-24)31-16-17-34-25(31)33/h5-11,18,21H,2,4,12-17H2,1,3H3,(H,26,27,28)/t18-,21?/m0/s1
InChIKeyVLZWVMXOKOOBSV-YMXDCFFPSA-N
MW464.57 g/mol
LogP3.39
Rot. Bonds8

About 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 139507515) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID139507515
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1CCN(C(CC)c2ccc([C@H](C)Nc3nccc(N4CCOC4=O)n3)cc2)CC1
InChIInChI=1S/C25H32N6O3/c1-4-21(29-12-14-30(15-13-29)23(32)5-2)20-8-6-19(7-9-20)18(3)27-24-26-11-10-22(28-24)31-16-17-34-25(31)33/h5-11,18,21H,2,4,12-17H2,1,3H3,(H,26,27,28)/t18-,21?/m0/s1
InChIKeyVLZWVMXOKOOBSV-YMXDCFFPSA-N
XLogP3.39
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 139507515) is 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C=CC(=O)N1CCN(C(CC)c2ccc([C@H](C)Nc3nccc(N4CCOC4=O)n3)cc2)CC1.
What is the InChIKey of 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is VLZWVMXOKOOBSV-YMXDCFFPSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-4-21(29-12-14-30(15-13-29)23(32)5-2)20-8-6-19(7-9-20)18(3)27-24-26-11-10-22(28-24)31-16-17-34-25(31)33/h5-11,18,21H,2,4,12-17H2,1,3H3,(H,26,27,28)/t18-,21?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 464.57 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139507515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).