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

C23H29FN6O4 — CID 139507617

IUPAC4-[[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
SMILESCC1(C)COC(=O)N1c1ccnc(NC(CF)c2ccc(CN3CCN(C(=O)O)CC3)cc2)n1
InChIInChI=1S/C23H29FN6O4/c1-23(2)15-34-22(33)30(23)19-7-8-25-20(27-19)26-18(13-24)17-5-3-16(4-6-17)14-28-9-11-29(12-10-28)21(31)32/h3-8,18H,9-15H2,1-2H3,(H,31,32)(H,25,26,27)
InChIKeyXFNUQEBURKXNKC-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.13
Rot. Bonds7

About 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

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 (PubChem CID 139507617) has the molecular formula C23H29FN6O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID139507617
Molecular FormulaC23H29FN6O4
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name4-[[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
SMILESCC1(C)COC(=O)N1c1ccnc(NC(CF)c2ccc(CN3CCN(C(=O)O)CC3)cc2)n1
InChIInChI=1S/C23H29FN6O4/c1-23(2)15-34-22(33)30(23)19-7-8-25-20(27-19)26-18(13-24)17-5-3-16(4-6-17)14-28-9-11-29(12-10-28)21(31)32/h3-8,18H,9-15H2,1-2H3,(H,31,32)(H,25,26,27)
InChIKeyXFNUQEBURKXNKC-UHFFFAOYSA-N
XLogP3.13
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[2-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 118900521
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
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
3-(2-chloropyrimidin-4-yl)-4,4-dimethyl-1,3-oxazolidin-2-one
CID 89489710
(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one
CID 118900549
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
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
(4R)-4-(fluoromethyl)-3-[2-[1-[4-(piperazin-1-ylmethyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 139507540

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COC(=O)N1c1ccnc(NC(CF)c2ccc(CN3CCN(C(=O)O)CC3)cc2)n1.
What is the InChIKey of 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?
The InChIKey is XFNUQEBURKXNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O4/c1-23(2)15-34-22(33)30(23)19-7-8-25-20(27-19)26-18(13-24)17-5-3-16(4-6-17)14-28-9-11-29(12-10-28)21(31)32/h3-8,18H,9-15H2,1-2H3,(H,31,32)(H,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 472.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139507617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).