1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H34N6O3 — CID 118881030

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCN1CCN(c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1
InChIInChI=1S/C25H34N6O3/c1-5-30-9-11-31(12-10-30)23-14-22(24-17(2)29-34-18(24)3)27-25(28-23)19-7-6-8-21(13-19)33-16-20(32)15-26-4/h6-8,13-14,20,26,32H,5,9-12,15-16H2,1-4H3
InChIKeyHTCQOHLCBMLCTR-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.52
Rot. Bonds9

About 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881030) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881030
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCN1CCN(c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1
InChIInChI=1S/C25H34N6O3/c1-5-30-9-11-31(12-10-30)23-14-22(24-17(2)29-34-18(24)3)27-25(28-23)19-7-6-8-21(13-19)33-16-20(32)15-26-4/h6-8,13-14,20,26,32H,5,9-12,15-16H2,1-4H3
InChIKeyHTCQOHLCBMLCTR-UHFFFAOYSA-N
XLogP2.52
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881030) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CCN1CCN(c2cc(-c3c(C)noc3C)nc(-c3cccc(OCC(O)CNC)c3)n2)CC1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is HTCQOHLCBMLCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-5-30-9-11-31(12-10-30)23-14-22(24-17(2)29-34-18(24)3)27-25(28-23)19-7-6-8-21(13-19)33-16-20(32)15-26-4/h6-8,13-14,20,26,32H,5,9-12,15-16H2,1-4H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 466.59 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).