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

C25H32N6O5 — CID 118881072

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(=O)OC)CC3)n2)c1
InChIInChI=1S/C25H32N6O5/c1-16-23(17(2)36-29-16)21-13-22(30-8-10-31(11-9-30)25(33)34-4)28-24(27-21)18-6-5-7-20(12-18)35-15-19(32)14-26-3/h5-7,12-13,19,26,32H,8-11,14-15H2,1-4H3
InChIKeyRBEKTSWMHLDRBD-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.26
Rot. Bonds8

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

methyl 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 118881072) has the molecular formula C25H32N6O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID118881072
Molecular FormulaC25H32N6O5
Molecular Weight496.57 g/mol
Exact Mass496.24
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(=O)OC)CC3)n2)c1
InChIInChI=1S/C25H32N6O5/c1-16-23(17(2)36-29-16)21-13-22(30-8-10-31(11-9-30)25(33)34-4)28-24(27-21)18-6-5-7-20(12-18)35-15-19(32)14-26-3/h5-7,12-13,19,26,32H,8-11,14-15H2,1-4H3
InChIKeyRBEKTSWMHLDRBD-UHFFFAOYSA-N
XLogP2.26
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 118881072) is methyl 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 methyl 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 methyl 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 CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(=O)OC)CC3)n2)c1.
What is the InChIKey of methyl 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 RBEKTSWMHLDRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O5/c1-16-23(17(2)36-29-16)21-13-22(30-8-10-31(11-9-30)25(33)34-4)28-24(27-21)18-6-5-7-20(12-18)35-15-19(32)14-26-3/h5-7,12-13,19,26,32H,8-11,14-15H2,1-4H3.
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]piperazine-1-carboxylate?
methyl 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 496.57 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 118881072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).