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

C24H32N6O3 — CID 118881029

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C24H32N6O3/c1-16-23(17(2)33-28-16)21-13-22(30-10-8-29(4)9-11-30)27-24(26-21)18-6-5-7-20(12-18)32-15-19(31)14-25-3/h5-7,12-13,19,25,31H,8-11,14-15H2,1-4H3
InChIKeyOFPSNYXQOJUKFR-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.13
Rot. Bonds8

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881029) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881029
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C24H32N6O3/c1-16-23(17(2)33-28-16)21-13-22(30-10-8-29(4)9-11-30)27-24(26-21)18-6-5-7-20(12-18)32-15-19(31)14-25-3/h5-7,12-13,19,25,31H,8-11,14-15H2,1-4H3
InChIKeyOFPSNYXQOJUKFR-UHFFFAOYSA-N
XLogP2.13
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.13
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-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881029) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is OFPSNYXQOJUKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-16-23(17(2)33-28-16)21-13-22(30-10-8-29(4)9-11-30)27-24(26-21)18-6-5-7-20(12-18)32-15-19(31)14-25-3/h5-7,12-13,19,25,31H,8-11,14-15H2,1-4H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 452.56 g/mol, XLogP of 2.13, 8 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-methylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).