6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane

C47H57Cl5N12O12 — CID 161086923

About 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane

6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane (PubChem CID 161086923) has the molecular formula C47H57Cl5N12O12 and a molecular weight of 1159.31 g/mol. Its IUPAC name is 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane.

Molecular Properties

• Compound Name: 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane
• PubChem CID: 161086923
• Molecular Formula: C47H57Cl5N12O12
• Molecular Weight: 1159.31 g/mol
• Exact Mass: 1156.27
• IUPAC Name: 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane
• SMILES: C.CCOC(=O)c1ncnc(Cl)c1Cl.CCOC(=O)c1ncnc(N)c1Cl.CCOC(=O)c1ncnc(NCc2c(OC)cc(C)cc2OC)c1Cl.COc1cc(C)cc(OC)c1CN.Nc1ncnc(C(=O)O)c1Cl
• InChI: InChI=1S/C17H20ClN3O4.C10H15NO2.C7H6Cl2N2O2.C7H8ClN3O2.C5H4ClN3O2.CH4/c1-5-25-17(22)15-14(18)16(21-9-20-15)19-8-11-12(23-3)6-10(2)7-13(11)24-4;1-7-4-9(12-2)8(6-11)10(5-7)13-3;2*1-2-13-7(12)5-4(8)6(9)11-3-10-5;6-2-3(5(10)11)8-1-9-4(2)7;/h6-7,9H,5,8H2,1-4H3,(H,19,20,21);4-5H,6,11H2,1-3H3;3H,2H2,1H3;3H,2H2,1H3,(H2,9,10,11);1H,(H,10,11)(H2,7,8,9);1H4
• InChIKey: UGQJSBAAHVHUGH-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 346.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.31
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane?

The IUPAC name of 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane (CID 161086923) is 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane.

What is the SMILES notation for 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane?

The canonical SMILES for 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane is C.CCOC(=O)c1ncnc(Cl)c1Cl.CCOC(=O)c1ncnc(N)c1Cl.CCOC(=O)c1ncnc(NCc2c(OC)cc(C)cc2OC)c1Cl.COc1cc(C)cc(OC)c1CN.Nc1ncnc(C(=O)O)c1Cl.

What is the InChIKey of 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane?

The InChIKey is UGQJSBAAHVHUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4.C10H15NO2.C7H6Cl2N2O2.C7H8ClN3O2.C5H4ClN3O2.CH4/c1-5-25-17(22)15-14(18)16(21-9-20-15)19-8-11-12(23-3)6-10(2)7-13(11)24-4;1-7-4-9(12-2)8(6-11)10(5-7)13-3;2*1-2-13-7(12)5-4(8)6(9)11-3-10-5;6-2-3(5(10)11)8-1-9-4(2)7;/h6-7,9H,5,8H2,1-4H3,(H,19,20,21);4-5H,6,11H2,1-3H3;3H,2H2,1H3;3H,2H2,1H3,(H2,9,10,11);1H,(H,10,11)(H2,7,8,9);1H4.

What are the key properties of 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane?

6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane has a molecular weight of 1159.31 g/mol, XLogP of 8.61, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-amino-5-chloropyrimidine-4-carboxylate;ethyl 5-chloro-6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate;ethyl 5,6-dichloropyrimidine-4-carboxylate;methane is sourced from PubChem (CID 161086923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).