3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C138H152Cl4F3N31O8 — CID 158876007

About 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158876007) has the molecular formula C138H152Cl4F3N31O8 and a molecular weight of 2571.75 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 158876007
• Molecular Formula: C138H152Cl4F3N31O8
• Molecular Weight: 2571.75 g/mol
• Exact Mass: 2568.11
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C(C)C)C(=O)N(c1c(C)cccc1Cl)C2.COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C)C(=O)N(c1c(C)cccc1Cl)C2.Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1.Cc1cccc(Cl)c1N1Cc2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2N(C(C)C)C1=O.Cc1cccc(Cl)c1N1Cc2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2N(C)C1=O
• InChI: InChI=1S/C29H35ClN6O2.C28H33ClN6O.C28H24F3N7O2.C27H31ClN6O2.C26H29ClN6O/c1-19(2)36-28-22(18-35(29(36)37)27-20(3)7-6-8-24(27)30)17-31-26(32-28)15-21-9-10-23(16-25(21)38-5)34-13-11-33(4)12-14-34;1-19(2)35-27-22(18-34(28(35)36)26-20(3)6-5-7-24(26)29)17-30-25(31-27)16-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22;1-18-6-5-7-22(28)25(18)34-17-20-16-29-24(30-26(20)32(3)27(34)35)14-19-8-9-21(15-23(19)36-4)33-12-10-31(2)11-13-33;1-18-5-4-6-22(27)24(18)33-17-20-16-28-23(29-25(20)31(3)26(33)34)15-19-7-9-21(10-8-19)32-13-11-30(2)12-14-32/h6-10,16-17,19H,11-15,18H2,1-5H3;5-11,17,19H,12-16,18H2,1-4H3;4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36);5-9,15-16H,10-14,17H2,1-4H3;4-10,16H,11-15,17H2,1-3H3
• InChIKey: JCLCLDDTTOZLLR-UHFFFAOYSA-N
• XLogP: 25.08
• TPSA: 345.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2571.75
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	2
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-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 158876007) is 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C(C)C)C(=O)N(c1c(C)cccc1Cl)C2.COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C)C(=O)N(c1c(C)cccc1Cl)C2.Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1.Cc1cccc(Cl)c1N1Cc2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2N(C(C)C)C1=O.Cc1cccc(Cl)c1N1Cc2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2N(C)C1=O.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JCLCLDDTTOZLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O2.C28H33ClN6O.C28H24F3N7O2.C27H31ClN6O2.C26H29ClN6O/c1-19(2)36-28-22(18-35(29(36)37)27-20(3)7-6-8-24(27)30)17-31-26(32-28)15-21-9-10-23(16-25(21)38-5)34-13-11-33(4)12-14-34;1-19(2)35-27-22(18-34(28(35)36)26-20(3)6-5-7-24(26)29)17-30-25(31-27)16-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-16-7-9-21(34-25(39)18-5-4-6-20(11-18)28(29,30)31)12-23(16)38-15-19-13-33-26(36-24(19)37(3)27(38)40)35-22-10-8-17(2)32-14-22;1-18-6-5-7-22(28)25(18)34-17-20-16-29-24(30-26(20)32(3)27(34)35)14-19-8-9-21(15-23(19)36-4)33-12-10-31(2)11-13-33;1-18-5-4-6-22(27)24(18)33-17-20-16-28-23(29-25(20)31(3)26(33)34)15-19-7-9-21(10-8-19)32-13-11-30(2)12-14-32/h6-10,16-17,19H,11-15,18H2,1-5H3;5-11,17,19H,12-16,18H2,1-4H3;4-14H,15H2,1-3H3,(H,34,39)(H,33,35,36);5-9,15-16H,10-14,17H2,1-4H3;4-10,16H,11-15,17H2,1-3H3.

What are the key properties of 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 2571.75 g/mol, XLogP of 25.08, 25 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158876007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).