4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid

C24H30N6O5 — CID 118881035

IUPAC4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCNC(C(=O)O)C3)n2)c1
InChIInChI=1S/C24H30N6O5/c1-14-22(15(2)35-29-14)19-10-21(30-8-7-26-20(12-30)24(32)33)28-23(27-19)16-5-4-6-18(9-16)34-13-17(31)11-25-3/h4-6,9-10,17,20,25-26,31H,7-8,11-13H2,1-3H3,(H,32,33)
InChIKeyZGJMMVUATGZBQY-UHFFFAOYSA-N
MW482.54 g/mol
LogP1.24
Rot. Bonds9

About 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid

4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid (PubChem CID 118881035) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid
PubChem CID118881035
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Name4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCNC(C(=O)O)C3)n2)c1
InChIInChI=1S/C24H30N6O5/c1-14-22(15(2)35-29-14)19-10-21(30-8-7-26-20(12-30)24(32)33)28-23(27-19)16-5-4-6-18(9-16)34-13-17(31)11-25-3/h4-6,9-10,17,20,25-26,31H,7-8,11-13H2,1-3H3,(H,32,33)
InChIKeyZGJMMVUATGZBQY-UHFFFAOYSA-N
XLogP1.24
TPSA145.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid with MolForge

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Related Compounds

Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90425581
US10633389, Example 247-3
CID 90425554
US10633389, Example 214-1a
CID 90425984
US10633389, Example 204-3
CID 90426587
US10633389, Example 114-3
CID 90427188
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 143-1a
CID 90454043
US10633389, Example 167-3
CID 118868134
US10633389, Example 58-1a
CID 118881057
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid (CID 118881035) is 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCNC(C(=O)O)C3)n2)c1.
What is the InChIKey of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid?
The InChIKey is ZGJMMVUATGZBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5/c1-14-22(15(2)35-29-14)19-10-21(30-8-7-26-20(12-30)24(32)33)28-23(27-19)16-5-4-6-18(9-16)34-13-17(31)11-25-3/h4-6,9-10,17,20,25-26,31H,7-8,11-13H2,1-3H3,(H,32,33).
What are the key properties of 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid?
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid has a molecular weight of 482.54 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 118881035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).