4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid

C23H30N6O4 — CID 139507676

IUPAC4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid
SMILESCCC(c1ccc([C@H](C)Nc2nccc(N3CCOC3=O)n2)cc1)N1CCN(C(=O)O)CC1
InChIInChI=1S/C23H30N6O4/c1-3-19(27-10-12-28(13-11-27)22(30)31)18-6-4-17(5-7-18)16(2)25-21-24-9-8-20(26-21)29-14-15-33-23(29)32/h4-9,16,19H,3,10-15H2,1-2H3,(H,30,31)(H,24,25,26)/t16-,19?/m0/s1
InChIKeyCBLPYMMLSQYRIG-UCFFOFKASA-N
MW454.53 g/mol
LogP3.35
Rot. Bonds7

About 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid

4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid (PubChem CID 139507676) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid
PubChem CID139507676
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid
SMILESCCC(c1ccc([C@H](C)Nc2nccc(N3CCOC3=O)n2)cc1)N1CCN(C(=O)O)CC1
InChIInChI=1S/C23H30N6O4/c1-3-19(27-10-12-28(13-11-27)22(30)31)18-6-4-17(5-7-18)16(2)25-21-24-9-8-20(26-21)29-14-15-33-23(29)32/h4-9,16,19H,3,10-15H2,1-2H3,(H,30,31)(H,24,25,26)/t16-,19?/m0/s1
InChIKeyCBLPYMMLSQYRIG-UCFFOFKASA-N
XLogP3.35
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130284682
3-[2-[[(1S)-1-(4-tert-butylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285288
3-[2-[1-[4-(2-methyl-4-pyridinyl)phenyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285433
3-[2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285907
3-[2-[1-(2-methyl-1,2,4-triazol-3-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285088
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-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285255
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-[1-(6-chloro-1H-benzimidazol-2-yl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285405
3-[2-[1-(1-ethylpyrazol-3-yl)pentylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 130285530
(4S)-3-[2-[[(1S)-1-[4-(2-cyclopropyl-1-piperazin-1-ylethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 154981475
8-propan-2-yl-2-[[(1S)-1-[4-[(1R)-1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 151572744

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid (CID 139507676) is 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid is CCC(c1ccc([C@H](C)Nc2nccc(N3CCOC3=O)n2)cc1)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid?
The InChIKey is CBLPYMMLSQYRIG-UCFFOFKASA-N. The full InChI is InChI=1S/C23H30N6O4/c1-3-19(27-10-12-28(13-11-27)22(30)31)18-6-4-17(5-7-18)16(2)25-21-24-9-8-20(26-21)29-14-15-33-23(29)32/h4-9,16,19H,3,10-15H2,1-2H3,(H,30,31)(H,24,25,26)/t16-,19?/m0/s1.
What are the key properties of 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid?
4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(1S)-1-[[4-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]phenyl]propyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139507676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).