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

C26H34N6O5 — CID 118881033

IUPACethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1
InChIInChI=1S/C26H34N6O5/c1-5-35-26(34)32-11-9-31(10-12-32)23-14-22(24-17(2)30-37-18(24)3)28-25(29-23)19-7-6-8-21(13-19)36-16-20(33)15-27-4/h6-8,13-14,20,27,33H,5,9-12,15-16H2,1-4H3
InChIKeyGXNMAKURQOUVQR-UHFFFAOYSA-N
MW510.60 g/mol
LogP2.65
Rot. Bonds9

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

ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 118881033) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID118881033
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Nameethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1
InChIInChI=1S/C26H34N6O5/c1-5-35-26(34)32-11-9-31(10-12-32)23-14-22(24-17(2)30-37-18(24)3)28-25(29-23)19-7-6-8-21(13-19)36-16-20(33)15-27-4/h6-8,13-14,20,27,33H,5,9-12,15-16H2,1-4H3
InChIKeyGXNMAKURQOUVQR-UHFFFAOYSA-N
XLogP2.65
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 118881033) is ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.
What is the InChIKey of ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GXNMAKURQOUVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-5-35-26(34)32-11-9-31(10-12-32)23-14-22(24-17(2)30-37-18(24)3)28-25(29-23)19-7-6-8-21(13-19)36-16-20(33)15-27-4/h6-8,13-14,20,27,33H,5,9-12,15-16H2,1-4H3.
What are the key properties of ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 510.60 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118881033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).