N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C72H78ClN18O8+ — CID 159317668

About N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 159317668) has the molecular formula C72H78ClN18O8+ and a molecular weight of 1358.99 g/mol. Its IUPAC name is N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• PubChem CID: 159317668
• Molecular Formula: C72H78ClN18O8+
• Molecular Weight: 1358.99 g/mol
• Exact Mass: 1357.59
• IUPAC Name: N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
• SMILES: COc1c(Nc2ccnc(C)n2)cc(Cl)c[n+]1C.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccnc(C)n1.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1
• InChI: InChI=1S/C31H33N7O4.C29H31N7O3.C12H14ClN4O/c1-18-32-9-7-27(35-18)36-24-12-21(16-34-29(24)41-5)22-6-8-33-28(23(22)17-42-19(2)39)38-11-10-37-25(30(38)40)13-20-14-31(3,4)15-26(20)37;1-17-30-8-6-25(33-17)34-22-11-19(15-32-27(22)39-4)20-5-7-31-26(21(20)16-37)36-10-9-35-23(28(36)38)12-18-13-29(2,3)14-24(18)35;1-8-14-5-4-11(15-8)16-10-6-9(13)7-17(2)12(10)18-3/h6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36);5-8,11-12,15,37H,9-10,13-14,16H2,1-4H3,(H,30,33,34);4-7H,1-3H3,(H,14,15,16)/q;;+1
• InChIKey: DRDVXGUJAZBHGG-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 293.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.99
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The IUPAC name of N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 159317668) is N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

What is the SMILES notation for N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The canonical SMILES for N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is COc1c(Nc2ccnc(C)n2)cc(Cl)c[n+]1C.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc1Nc1ccnc(C)n1.COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1.

What is the InChIKey of N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

The InChIKey is DRDVXGUJAZBHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4.C29H31N7O3.C12H14ClN4O/c1-18-32-9-7-27(35-18)36-24-12-21(16-34-29(24)41-5)22-6-8-33-28(23(22)17-42-19(2)39)38-11-10-37-25(30(38)40)13-20-14-31(3,4)15-26(20)37;1-17-30-8-6-25(33-17)34-22-11-19(15-32-27(22)39-4)20-5-7-31-26(21(20)16-37)36-10-9-35-23(28(36)38)12-18-13-29(2,3)14-24(18)35;1-8-14-5-4-11(15-8)16-10-6-9(13)7-17(2)12(10)18-3/h6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36);5-8,11-12,15,37H,9-10,13-14,16H2,1-4H3,(H,30,33,34);4-7H,1-3H3,(H,14,15,16)/q;;+1.

What are the key properties of N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?

N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 1358.99 g/mol, XLogP of 10.73, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxy-1-methylpyridin-1-ium-3-yl)-2-methylpyrimidin-4-amine;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate;10-[3-(hydroxymethyl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 159317668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).