1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea

C58H58N22O4S2 — CID 159588691

About 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 159588691) has the molecular formula C58H58N22O4S2 and a molecular weight of 1191.39 g/mol. Its IUPAC name is 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea
• PubChem CID: 159588691
• Molecular Formula: C58H58N22O4S2
• Molecular Weight: 1191.39 g/mol
• Exact Mass: 1190.45
• IUPAC Name: 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(-c3cn4c(n3)NCCC4)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3nccs3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(=O)n(C)c(SC)n3)cc2[nH]1
• InChI: InChI=1S/C21H22N8O.C19H20N8O2S.C18H16N6OS/c1-2-23-21(30)28-19-25-16-10-14(13-5-3-6-22-11-13)9-15(18(16)27-19)17-12-29-8-4-7-24-20(29)26-17;1-4-20-18(29)25-17-22-13-8-11(12-10-15(28)26(2)19(23-12)30-3)9-14(16(13)24-17)27-7-5-6-21-27;1-2-20-18(25)24-17-22-14-9-12(11-4-3-5-19-10-11)8-13(15(14)23-17)16-21-6-7-26-16/h3,5-6,9-12H,2,4,7-8H2,1H3,(H,24,26)(H3,23,25,27,28,30);5-10H,4H2,1-3H3,(H3,20,22,24,25,29);3-10H,2H2,1H3,(H3,20,22,23,24,25)
• InChIKey: MJYNBEIWSUYCAX-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 330.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.39
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea (CID 159588691) is 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3cn4c(n3)NCCC4)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3nccs3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cc(=O)n(C)c(SC)n3)cc2[nH]1.

What is the InChIKey of 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea?

The InChIKey is MJYNBEIWSUYCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O.C19H20N8O2S.C18H16N6OS/c1-2-23-21(30)28-19-25-16-10-14(13-5-3-6-22-11-13)9-15(18(16)27-19)17-12-29-8-4-7-24-20(29)26-17;1-4-20-18(29)25-17-22-13-8-11(12-10-15(28)26(2)19(23-12)30-3)9-14(16(13)24-17)27-7-5-6-21-27;1-2-20-18(25)24-17-22-14-9-12(11-4-3-5-19-10-11)8-13(15(14)23-17)16-21-6-7-26-16/h3,5-6,9-12H,2,4,7-8H2,1H3,(H,24,26)(H3,23,25,27,28,30);5-10H,4H2,1-3H3,(H3,20,22,24,25,29);3-10H,2H2,1H3,(H3,20,22,23,24,25).

What are the key properties of 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea?

1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 1191.39 g/mol, XLogP of 9.71, 13 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[6-(1-methyl-2-methylsulfanyl-6-oxopyrimidin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-pyridin-3-yl-4-(1,3-thiazol-2-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 159588691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).