4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C25H32N6O3 — CID 139507696

IUPAC4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1CCN(Cc2ccc(C(C)Nc3nccc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIInChI=1S/C25H32N6O3/c1-5-22(32)30-14-12-29(13-15-30)16-19-6-8-20(9-7-19)18(2)27-23-26-11-10-21(28-23)31-24(33)34-17-25(31,3)4/h5-11,18H,1,12-17H2,2-4H3,(H,26,27,28)
InChIKeyQQORLBOQQSPJOA-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.22
Rot. Bonds7

About 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 139507696) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID139507696
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Name4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC=CC(=O)N1CCN(Cc2ccc(C(C)Nc3nccc(N4C(=O)OCC4(C)C)n3)cc2)CC1
InChIInChI=1S/C25H32N6O3/c1-5-22(32)30-14-12-29(13-15-30)16-19-6-8-20(9-7-19)18(2)27-23-26-11-10-21(28-23)31-24(33)34-17-25(31,3)4/h5-11,18H,1,12-17H2,2-4H3,(H,26,27,28)
InChIKeyQQORLBOQQSPJOA-UHFFFAOYSA-N
XLogP3.22
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.22
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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Related Compounds

4-[[4-[1-[[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2-fluoroethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 139507617
4-(fluoromethyl)-3-[2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507547
1-[(2R)-1-hydroxypropan-2-yl]-7-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540353
3-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 118900521
4-[[4-[(1S)-1-[[4-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 139507625
3-[6-fluoro-2-[[(1S)-1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139507718
3-[2-[[(1S)-1-(6-methoxynaphthalen-2-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 90349524
3-[2-[[(1S)-1-(5-chloro-6-oxo-1H-pyridin-3-yl)ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 89489884
tert-butyl 4-[[4-[(1S)-1-[[4-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 139526521
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
tert-butyl 2,2-dimethyl-4-[[4-[1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]methyl]piperazine-1-carboxylate
CID 130285327
3-[2-[[(1S)-1-[4-(piperazin-1-ylmethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479123

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 139507696) is 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C=CC(=O)N1CCN(Cc2ccc(C(C)Nc3nccc(N4C(=O)OCC4(C)C)n3)cc2)CC1.
What is the InChIKey of 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is QQORLBOQQSPJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-5-22(32)30-14-12-29(13-15-30)16-19-6-8-20(9-7-19)18(2)27-23-26-11-10-21(28-23)31-24(33)34-17-25(31,3)4/h5-11,18H,1,12-17H2,2-4H3,(H,26,27,28).
What are the key properties of 4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
4,4-dimethyl-3-[2-[1-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 464.57 g/mol, XLogP of 3.22, 7 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-[4-[(4-prop-2-enoylpiperazin-1-yl)methyl]phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139507696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).