5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol

C29H45F3N6O3S — CID 143946359

About 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol

5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol (PubChem CID 143946359) has the molecular formula C29H45F3N6O3S and a molecular weight of 614.78 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol
• PubChem CID: 143946359
• Molecular Formula: C29H45F3N6O3S
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.32
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol
• SMILES: CC(C)(O)O.CCCC(C)CCNc1nc(NCC(F)(F)F)nc(C)c1-c1nc2ccccc2s1.CN1CCOCC1
• InChI: InChI=1S/C21H26F3N5S.C5H11NO.C3H8O2/c1-4-7-13(2)10-11-25-18-17(19-28-15-8-5-6-9-16(15)30-19)14(3)27-20(29-18)26-12-21(22,23)24;1-6-2-4-7-5-3-6;1-3(2,4)5/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,25,26,27,29);2-5H2,1H3;4-5H,1-2H3
• InChIKey: LSIYFFMJDBUIAR-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 115.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol (CID 143946359) is 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol is CC(C)(O)O.CCCC(C)CCNc1nc(NCC(F)(F)F)nc(C)c1-c1nc2ccccc2s1.CN1CCOCC1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol?

The InChIKey is LSIYFFMJDBUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5S.C5H11NO.C3H8O2/c1-4-7-13(2)10-11-25-18-17(19-28-15-8-5-6-9-16(15)30-19)14(3)27-20(29-18)26-12-21(22,23)24;1-6-2-4-7-5-3-6;1-3(2,4)5/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H2,25,26,27,29);2-5H2,1H3;4-5H,1-2H3.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol?

5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol has a molecular weight of 614.78 g/mol, XLogP of 5.93, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-6-methyl-4-N-(3-methylhexyl)-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine;4-methylmorpholine;propane-2,2-diol is sourced from PubChem (CID 143946359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).