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

C24H29F3N6O3 — CID 118881111

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCNC(C(F)(F)F)C3)n2)c1
InChIInChI=1S/C24H29F3N6O3/c1-14-22(15(2)36-32-14)19-10-21(33-8-7-29-20(12-33)24(25,26)27)31-23(30-19)16-5-4-6-18(9-16)35-13-17(34)11-28-3/h4-6,9-10,17,20,28-29,34H,7-8,11-13H2,1-3H3
InChIKeyMAYGGCVYWREGHX-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.72
Rot. Bonds8

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881111) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-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-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881111
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC Name1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCNC(C(F)(F)F)C3)n2)c1
InChIInChI=1S/C24H29F3N6O3/c1-14-22(15(2)36-32-14)19-10-21(33-8-7-29-20(12-33)24(25,26)27)31-23(30-19)16-5-4-6-18(9-16)35-13-17(34)11-28-3/h4-6,9-10,17,20,28-29,34H,7-8,11-13H2,1-3H3
InChIKeyMAYGGCVYWREGHX-UHFFFAOYSA-N
XLogP2.72
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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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-[3-(trifluoromethyl)piperazin-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-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881111) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-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-[3-(trifluoromethyl)piperazin-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-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCNC(C(F)(F)F)C3)n2)c1.
What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is MAYGGCVYWREGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c1-14-22(15(2)36-32-14)19-10-21(33-8-7-29-20(12-33)24(25,26)27)31-23(30-19)16-5-4-6-18(9-16)35-13-17(34)11-28-3/h4-6,9-10,17,20,28-29,34H,7-8,11-13H2,1-3H3.
What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 506.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 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-[3-(trifluoromethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).