phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate

C27H28FN6O5+ — CID 90942158

IUPACphenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C(N)=O)[N+]1(c2ccc(-c3cnc(N4CCN(C(=O)Oc5ccccc5)CC4)nc3)c(F)c2)CCOC1=O
InChIInChI=1S/C27H27FN6O5/c1-18(24(29)35)34(13-14-38-27(34)37)20-7-8-22(23(28)15-20)19-16-30-25(31-17-19)32-9-11-33(12-10-32)26(36)39-21-5-3-2-4-6-21/h2-8,15-18H,9-14H2,1H3,(H-,29,35)/p+1
InChIKeyUUMKNOGJDMXTQB-UHFFFAOYSA-O
MW535.56 g/mol
LogP2.93
Rot. Bonds6

About phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate

phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 90942158) has the molecular formula C27H28FN6O5+ and a molecular weight of 535.56 g/mol. Its IUPAC name is phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID90942158
Molecular FormulaC27H28FN6O5+
Molecular Weight535.56 g/mol
Exact Mass535.21
IUPAC Namephenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C(N)=O)[N+]1(c2ccc(-c3cnc(N4CCN(C(=O)Oc5ccccc5)CC4)nc3)c(F)c2)CCOC1=O
InChIInChI=1S/C27H27FN6O5/c1-18(24(29)35)34(13-14-38-27(34)37)20-7-8-22(23(28)15-20)19-16-30-25(31-17-19)32-9-11-33(12-10-32)26(36)39-21-5-3-2-4-6-21/h2-8,15-18H,9-14H2,1H3,(H-,29,35)/p+1
InChIKeyUUMKNOGJDMXTQB-UHFFFAOYSA-O
XLogP2.93
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 4-[5-[4-[(5S)-5-[acetyl(methyl)amino]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 90761515
phenyl 4-(2-fluorophenyl)piperazine-1-carboxylate
CID 3414404
benzyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 10143894
tert-butyl 4-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 68541825
1-chloroethyl 4-[5-(2-fluorophenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 141044300
N-[[(5S)-3-[3-fluoro-4-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10187923
phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110809187
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
phenyl 4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062807
4-benzhydryloxy-5-[4-[2-(3-fluoro-4-phenylphenyl)propanoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 25015704
(2S)-2-[3-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanamide
CID 174448022
phenyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252432

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 90942158) is phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C(N)=O)[N+]1(c2ccc(-c3cnc(N4CCN(C(=O)Oc5ccccc5)CC4)nc3)c(F)c2)CCOC1=O.
What is the InChIKey of phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is UUMKNOGJDMXTQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27FN6O5/c1-18(24(29)35)34(13-14-38-27(34)37)20-7-8-22(23(28)15-20)19-16-30-25(31-17-19)32-9-11-33(12-10-32)26(36)39-21-5-3-2-4-6-21/h2-8,15-18H,9-14H2,1H3,(H-,29,35)/p+1.
What are the key properties of phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate?
phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 535.56 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[5-[4-[3-(1-amino-1-oxopropan-2-yl)-2-oxo-1,3-oxazolidin-3-ium-3-yl]-2-fluorophenyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90942158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).