6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine

C46H57ClN12O14 — CID 159212743

About 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine

6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine (PubChem CID 159212743) has the molecular formula C46H57ClN12O14 and a molecular weight of 1037.48 g/mol. Its IUPAC name is 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine.

Molecular Properties

• Compound Name: 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine
• PubChem CID: 159212743
• Molecular Formula: C46H57ClN12O14
• Molecular Weight: 1037.48 g/mol
• Exact Mass: 1036.38
• IUPAC Name: 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine
• SMILES: CCOC(=O)c1cc(Cl)ncn1.CCOC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(NCc2c(OC)cc(OC)cc2OC)ncn1.COc1cc(OC)c(CN)c(OC)c1.Nc1cc(C(=O)O)ncn1
• InChI: InChI=1S/C17H21N3O5.C10H15NO3.C7H7ClN2O2.C7H9N3O2.C5H5N3O2/c1-5-25-17(21)13-8-16(20-10-19-13)18-9-12-14(23-3)6-11(22-2)7-15(12)24-4;1-12-7-4-9(13-2)8(6-11)10(5-7)14-3;2*1-2-12-7(11)5-3-6(8)10-4-9-5;6-4-1-3(5(9)10)7-2-8-4/h6-8,10H,5,9H2,1-4H3,(H,18,19,20);4-5H,6,11H2,1-3H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H2,8,9,10);1-2H,(H,9,10)(H2,6,7,8)
• InChIKey: KQRWYPZWQNUTEU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 364.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.48
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine?

The IUPAC name of 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine (CID 159212743) is 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine.

What is the SMILES notation for 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine?

The canonical SMILES for 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine is CCOC(=O)c1cc(Cl)ncn1.CCOC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(NCc2c(OC)cc(OC)cc2OC)ncn1.COc1cc(OC)c(CN)c(OC)c1.Nc1cc(C(=O)O)ncn1.

What is the InChIKey of 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine?

The InChIKey is KQRWYPZWQNUTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5.C10H15NO3.C7H7ClN2O2.C7H9N3O2.C5H5N3O2/c1-5-25-17(21)13-8-16(20-10-19-13)18-9-12-14(23-3)6-11(22-2)7-15(12)24-4;1-12-7-4-9(13-2)8(6-11)10(5-7)14-3;2*1-2-12-7(11)5-3-6(8)10-4-9-5;6-4-1-3(5(9)10)7-2-8-4/h6-8,10H,5,9H2,1-4H3,(H,18,19,20);4-5H,6,11H2,1-3H3;3-4H,2H2,1H3;3-4H,2H2,1H3,(H2,8,9,10);1-2H,(H,9,10)(H2,6,7,8).

What are the key properties of 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine?

6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine has a molecular weight of 1037.48 g/mol, XLogP of 4.76, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminopyrimidine-4-carboxylic acid;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[(2,4,6-trimethoxyphenyl)methylamino]pyrimidine-4-carboxylate;(2,4,6-trimethoxyphenyl)methanamine is sourced from PubChem (CID 159212743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).