1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane

C67H73Cl3N10O9 — CID 159480162

About 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane

1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane (PubChem CID 159480162) has the molecular formula C67H73Cl3N10O9 and a molecular weight of 1268.74 g/mol. Its IUPAC name is 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane.

Molecular Properties

• Compound Name: 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane
• PubChem CID: 159480162
• Molecular Formula: C67H73Cl3N10O9
• Molecular Weight: 1268.74 g/mol
• Exact Mass: 1266.46
• IUPAC Name: 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane
• SMILES: C.COc1ccc(CNc2cc(CO)cc(Cl)n2)cc1.COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(C)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1
• InChI: InChI=1S/C30H31ClN4O4.C22H23ClN4O3.C14H15ClN2O2.CH4/c1-17(2)26-27(28(36)22-11-18(3)10-19(4)12-22)35(30(38)34-29(26)37)16-21-13-24(31)33-25(14-21)32-15-20-6-8-23(39-5)9-7-20;1-11(2)18-19(20(28)15-6-12(3)5-13(4)7-15)27(22(30)26-21(18)29)10-14-8-16(23)25-17(24)9-14;1-19-12-4-2-10(3-5-12)8-16-14-7-11(9-18)6-13(15)17-14;/h6-14,17H,15-16H2,1-5H3,(H,32,33)(H,34,37,38);5-9,11H,10H2,1-4H3,(H2,24,25)(H,26,29,30);2-7,18H,8-9H2,1H3,(H,16,17);1H4
• InChIKey: LWXDJSKBPMIMOS-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 271.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.74
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane?

The IUPAC name of 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane (CID 159480162) is 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane.

What is the SMILES notation for 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane?

The canonical SMILES for 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane is C.COc1ccc(CNc2cc(CO)cc(Cl)n2)cc1.COc1ccc(CNc2cc(Cn3c(C(=O)c4cc(C)cc(C)c4)c(C(C)C)c(=O)[nH]c3=O)cc(Cl)n2)cc1.Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(Cl)c2)c1.

What is the InChIKey of 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane?

The InChIKey is LWXDJSKBPMIMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O4.C22H23ClN4O3.C14H15ClN2O2.CH4/c1-17(2)26-27(28(36)22-11-18(3)10-19(4)12-22)35(30(38)34-29(26)37)16-21-13-24(31)33-25(14-21)32-15-20-6-8-23(39-5)9-7-20;1-11(2)18-19(20(28)15-6-12(3)5-13(4)7-15)27(22(30)26-21(18)29)10-14-8-16(23)25-17(24)9-14;1-19-12-4-2-10(3-5-12)8-16-14-7-11(9-18)6-13(15)17-14;/h6-14,17H,15-16H2,1-5H3,(H,32,33)(H,34,37,38);5-9,11H,10H2,1-4H3,(H2,24,25)(H,26,29,30);2-7,18H,8-9H2,1H3,(H,16,17);1H4.

What are the key properties of 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane?

1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane has a molecular weight of 1268.74 g/mol, XLogP of 11.90, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-amino-6-chloro-4-pyridinyl)methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methanol;1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione;methane is sourced from PubChem (CID 159480162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).