3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C95H72F12N38O4S2 — CID 165064808

About 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 165064808) has the molecular formula C95H72F12N38O4S2 and a molecular weight of 2101.99 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 165064808
• Molecular Formula: C95H72F12N38O4S2
• Molecular Weight: 2101.99 g/mol
• Exact Mass: 2100.58
• IUPAC Name: 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: Cc1nc2ccc(N3Cc4cnc(NCC(F)(F)F)nc4N(c4ccc(-c5ncn[nH]5)cc4)C3=O)cc2s1.Cn1cc2cc(N3Cc4cnc(NCC(F)(F)F)nc4N(c4ccc(-c5ncn[nH]5)cc4)C3=O)ccc2n1.Cn1cnc2ccc(N3Cc4cnc(NCC(F)(F)F)nc4N(c4ccc(-c5ncn[nH]5)cc4)C3=O)cc21.O=C1N(c2ccc3ncsc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1
• InChI: InChI=1S/2C24H19F3N10O.C24H18F3N9OS.C23H16F3N9OS/c1-35-13-31-18-7-6-17(8-19(18)35)36-10-15-9-28-22(29-11-24(25,26)27)33-21(15)37(23(36)38)16-4-2-14(3-5-16)20-30-12-32-34-20;1-35-10-15-8-18(6-7-19(15)34-35)36-11-16-9-28-22(29-12-24(25,26)27)32-21(16)37(23(36)38)17-4-2-14(3-5-17)20-30-13-31-33-20;1-13-32-18-7-6-17(8-19(18)38-13)35-10-15-9-28-22(29-11-24(25,26)27)33-21(15)36(23(35)37)16-4-2-14(3-5-16)20-30-12-31-34-20;24-23(25,26)10-28-21-27-8-14-9-34(16-5-6-17-18(7-16)37-12-30-17)22(36)35(20(14)32-21)15-3-1-13(2-4-15)19-29-11-31-33-19/h2-9,12-13H,10-11H2,1H3,(H,28,29,33)(H,30,32,34);2-10,13H,11-12H2,1H3,(H,28,29,32)(H,30,31,33);2-9,12H,10-11H2,1H3,(H,28,29,33)(H,30,31,34);1-8,11-12H,9-10H2,(H,27,28,32)(H,29,31,33)
• InChIKey: RUEGDDPRYNZDKA-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 473.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.99
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 165064808) is 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1nc2ccc(N3Cc4cnc(NCC(F)(F)F)nc4N(c4ccc(-c5ncn[nH]5)cc4)C3=O)cc2s1.Cn1cc2cc(N3Cc4cnc(NCC(F)(F)F)nc4N(c4ccc(-c5ncn[nH]5)cc4)C3=O)ccc2n1.Cn1cnc2ccc(N3Cc4cnc(NCC(F)(F)F)nc4N(c4ccc(-c5ncn[nH]5)cc4)C3=O)cc21.O=C1N(c2ccc3ncsc3c2)Cc2cnc(NCC(F)(F)F)nc2N1c1ccc(-c2ncn[nH]2)cc1.

What is the InChIKey of 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is RUEGDDPRYNZDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19F3N10O.C24H18F3N9OS.C23H16F3N9OS/c1-35-13-31-18-7-6-17(8-19(18)35)36-10-15-9-28-22(29-11-24(25,26)27)33-21(15)37(23(36)38)16-4-2-14(3-5-16)20-30-12-32-34-20;1-35-10-15-8-18(6-7-19(15)34-35)36-11-16-9-28-22(29-12-24(25,26)27)32-21(16)37(23(36)38)17-4-2-14(3-5-17)20-30-13-31-33-20;1-13-32-18-7-6-17(8-19(18)38-13)35-10-15-9-28-22(29-11-24(25,26)27)33-21(15)36(23(35)37)16-4-2-14(3-5-16)20-30-12-31-34-20;24-23(25,26)10-28-21-27-8-14-9-34(16-5-6-17-18(7-16)37-12-30-17)22(36)35(20(14)32-21)15-3-1-13(2-4-15)19-29-11-31-33-19/h2-9,12-13H,10-11H2,1H3,(H,28,29,33)(H,30,32,34);2-10,13H,11-12H2,1H3,(H,28,29,32)(H,30,31,33);2-9,12H,10-11H2,1H3,(H,28,29,33)(H,30,31,34);1-8,11-12H,9-10H2,(H,27,28,32)(H,29,31,33).

What are the key properties of 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2101.99 g/mol, XLogP of 19.36, 20 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(3-methylbenzimidazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methyl-1,3-benzothiazol-6-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-methylindazol-5-yl)-1-[4-(1H-1,2,4-triazol-5-yl)phenyl]-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 165064808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).