3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C126H144Br2N26O10 — CID 160766972

About 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 160766972) has the molecular formula C126H144Br2N26O10 and a molecular weight of 2342.52 g/mol. Its IUPAC name is 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 160766972
• Molecular Formula: C126H144Br2N26O10
• Molecular Weight: 2342.52 g/mol
• Exact Mass: 2338.99
• IUPAC Name: 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C1CCOCC1)C(=O)N(c1c(C)cccc1C)C2.COc1ccc(N2C(=O)N(c3c(C)cccc3Br)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Br)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.Cc1cccc(C)c1N1Cc2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCOCC2)C1=O
• InChI: InChI=1S/C32H34BrN7O3.C32H40N6O3.C31H32BrN7O2.C31H38N6O2/c1-21-6-5-7-26(33)30(21)39-20-23-18-34-28(36-31(23)40(32(39)41)29-11-10-25(42-3)19-35-29)16-22-8-9-24(17-27(22)43-4)38-14-12-37(2)13-15-38;1-22-6-5-7-23(2)30(22)37-21-25-20-33-29(34-31(25)38(32(37)39)26-10-16-41-17-11-26)18-24-8-9-27(19-28(24)40-4)36-14-12-35(3)13-15-36;1-21-5-4-6-26(32)29(21)38-20-23-18-33-27(17-22-7-9-24(10-8-22)37-15-13-36(2)14-16-37)35-30(23)39(31(38)40)28-12-11-25(41-3)19-34-28;1-22-5-4-6-23(2)29(22)36-21-25-20-32-28(33-30(25)37(31(36)38)27-11-17-39-18-12-27)19-24-7-9-26(10-8-24)35-15-13-34(3)14-16-35/h5-11,17-19H,12-16,20H2,1-4H3;5-9,19-20,26H,10-18,21H2,1-4H3;4-12,18-19H,13-17,20H2,1-3H3;4-10,20,27H,11-19,21H2,1-3H3
• InChIKey: RYUOPABRDIJUOQ-UHFFFAOYSA-N
• XLogP: 20.28
• TPSA: 304.40 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.52
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 160766972) is 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C1CCOCC1)C(=O)N(c1c(C)cccc1C)C2.COc1ccc(N2C(=O)N(c3c(C)cccc3Br)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Br)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.Cc1cccc(C)c1N1Cc2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCOCC2)C1=O.

What is the InChIKey of 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is RYUOPABRDIJUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN7O3.C32H40N6O3.C31H32BrN7O2.C31H38N6O2/c1-21-6-5-7-26(33)30(21)39-20-23-18-34-28(36-31(23)40(32(39)41)29-11-10-25(42-3)19-35-29)16-22-8-9-24(17-27(22)43-4)38-14-12-37(2)13-15-38;1-22-6-5-7-23(2)30(22)37-21-25-20-33-29(34-31(25)38(32(37)39)26-10-16-41-17-11-26)18-24-8-9-27(19-28(24)40-4)36-14-12-35(3)13-15-36;1-21-5-4-6-26(32)29(21)38-20-23-18-33-27(17-22-7-9-24(10-8-22)37-15-13-36(2)14-16-37)35-30(23)39(31(38)40)28-12-11-25(41-3)19-34-28;1-22-5-4-6-23(2)29(22)36-21-25-20-32-28(33-30(25)37(31(36)38)27-11-17-39-18-12-27)19-24-7-9-26(10-8-24)35-15-13-34(3)14-16-35/h5-11,17-19H,12-16,20H2,1-4H3;5-9,19-20,26H,10-18,21H2,1-4H3;4-12,18-19H,13-17,20H2,1-3H3;4-10,20,27H,11-19,21H2,1-3H3.

What are the key properties of 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2342.52 g/mol, XLogP of 20.28, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromo-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-bromo-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 160766972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).