1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

C64H75FN12O9S5 — CID 157104289

About 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 157104289) has the molecular formula C64H75FN12O9S5 and a molecular weight of 1335.71 g/mol. Its IUPAC name is 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
• PubChem CID: 157104289
• Molecular Formula: C64H75FN12O9S5
• Molecular Weight: 1335.71 g/mol
• Exact Mass: 1334.44
• IUPAC Name: 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
• SMILES: CCCOc1cc(-c2nc(COc3nccc(N)n3)c(C)s2)ccc1OC.CCCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(CCC)s2)ccc1OC.COc1ccc(-c2nc(CSc3nc(CC(C)=O)cc(CC(C)=O)n3)c(C)s2)cc1OCCF
• InChI: InChI=1S/C24H26FN3O4S2.C21H27N5O2S2.C19H22N4O3S/c1-14(29)9-18-12-19(10-15(2)30)27-24(26-18)33-13-20-16(3)34-23(28-20)17-5-6-21(31-4)22(11-17)32-8-7-25;1-4-6-17-14(12-29-21-25-18(22)11-19(23)26-21)24-20(30-17)13-7-8-15(27-3)16(10-13)28-9-5-2;1-4-9-25-16-10-13(5-6-15(16)24-3)18-22-14(12(2)27-18)11-26-19-21-8-7-17(20)23-19/h5-6,11-12H,7-10,13H2,1-4H3;7-8,10-11H,4-6,9,12H2,1-3H3,(H4,22,23,25,26);5-8,10H,4,9,11H2,1-3H3,(H2,20,21,23)
• InChIKey: AGCWQIBTCWKQCU-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 292.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.71
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?

The IUPAC name of 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 157104289) is 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?

The canonical SMILES for 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is CCCOc1cc(-c2nc(COc3nccc(N)n3)c(C)s2)ccc1OC.CCCOc1cc(-c2nc(CSc3nc(N)cc(N)n3)c(CCC)s2)ccc1OC.COc1ccc(-c2nc(CSc3nc(CC(C)=O)cc(CC(C)=O)n3)c(C)s2)cc1OCCF.

What is the InChIKey of 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?

The InChIKey is AGCWQIBTCWKQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S2.C21H27N5O2S2.C19H22N4O3S/c1-14(29)9-18-12-19(10-15(2)30)27-24(26-18)33-13-20-16(3)34-23(28-20)17-5-6-21(31-4)22(11-17)32-8-7-25;1-4-6-17-14(12-29-21-25-18(22)11-19(23)26-21)24-20(30-17)13-7-8-15(27-3)16(10-13)28-9-5-2;1-4-9-25-16-10-13(5-6-15(16)24-3)18-22-14(12(2)27-18)11-26-19-21-8-7-17(20)23-19/h5-6,11-12H,7-10,13H2,1-4H3;7-8,10-11H,4-6,9,12H2,1-3H3,(H4,22,23,25,26);5-8,10H,4,9,11H2,1-3H3,(H2,20,21,23).

What are the key properties of 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?

1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 1335.71 g/mol, XLogP of 13.49, 30 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]-6-(2-oxopropyl)pyrimidin-4-yl]propan-2-one;2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methoxy]pyrimidin-4-amine;2-[[2-(4-methoxy-3-propoxyphenyl)-5-propyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 157104289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).