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

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

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (PubChem CID 144708227) has the molecular formula C26H38N6O3S and a molecular weight of 514.70 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.

Molecular Properties

Compound Name	1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
PubChem CID	144708227
Molecular Formula	C26H38N6O3S
Molecular Weight	514.70 g/mol
Exact Mass	514.27
IUPAC Name	1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
SMILES	CC.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(SC)CC3)n2)c1
InChI	InChI=1S/C24H32N6O3S.C2H6/c1-16-23(17(2)33-28-16)21-13-22(29-8-10-30(34-4)11-9-29)27-24(26-21)18-6-5-7-20(12-18)32-15-19(31)14-25-3;1-2/h5-7,12-13,19,25,31H,8-11,14-15H2,1-4H3;1-2H3
InChIKey	MWEZBMVZBLSDIY-UHFFFAOYSA-N
XLogP	3.80
TPSA	99.78 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The IUPAC name of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (CID 144708227) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.

What is the SMILES notation for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The canonical SMILES for 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is CC.CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(SC)CC3)n2)c1.

What is the InChIKey of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

The InChIKey is MWEZBMVZBLSDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S.C2H6/c1-16-23(17(2)33-28-16)21-13-22(29-8-10-30(34-4)11-9-29)27-24(26-21)18-6-5-7-20(12-18)32-15-19(31)14-25-3;1-2/h5-7,12-13,19,25,31H,8-11,14-15H2,1-4H3;1-2H3.

What are the key properties of 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?

1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane has a molecular weight of 514.70 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-methylsulfanylpiperazin-1-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is sourced from PubChem (CID 144708227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).