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

C44H53ClN12O12 — CID 159266042

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

6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 159266042) has the molecular formula C44H53ClN12O12 and a molecular weight of 977.43 g/mol. Its IUPAC name is 6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: 6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
• PubChem CID: 159266042
• Molecular Formula: C44H53ClN12O12
• Molecular Weight: 977.43 g/mol
• Exact Mass: 976.36
• IUPAC Name: 6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(NCc2c(OC)cc(C)cc2OC)ncn1.COc1cc(C)cc(OC)c1CN.Nc1cc(C(=O)O)ncn1.O=C(O)c1cc(Cl)ncn1
• InChI: InChI=1S/C17H21N3O4.C10H15NO2.C7H9N3O2.C5H3ClN2O2.C5H5N3O2/c1-5-24-17(21)13-8-16(20-10-19-13)18-9-12-14(22-3)6-11(2)7-15(12)23-4;1-7-4-9(12-2)8(6-11)10(5-7)13-3;1-2-12-7(11)5-3-6(8)10-4-9-5;2*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,(H2,8,9,10);1-2H,(H,9,10);1-2H,(H,9,10)(H2,6,7,8)
• InChIKey: KXCPTYKYKYXKRU-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 357.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.43
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

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

The IUPAC name of 6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate (CID 159266042) is 6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate.

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

The canonical SMILES for 6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate is CCOC(=O)c1cc(N)ncn1.CCOC(=O)c1cc(NCc2c(OC)cc(C)cc2OC)ncn1.COc1cc(C)cc(OC)c1CN.Nc1cc(C(=O)O)ncn1.O=C(O)c1cc(Cl)ncn1.

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

The InChIKey is KXCPTYKYKYXKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4.C10H15NO2.C7H9N3O2.C5H3ClN2O2.C5H5N3O2/c1-5-24-17(21)13-8-16(20-10-19-13)18-9-12-14(22-3)6-11(2)7-15(12)23-4;1-7-4-9(12-2)8(6-11)10(5-7)13-3;1-2-12-7(11)5-3-6(8)10-4-9-5;2*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,(H2,8,9,10);1-2H,(H,9,10);1-2H,(H,9,10)(H2,6,7,8).

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

6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 977.43 g/mol, XLogP of 4.88, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminopyrimidine-4-carboxylic acid;6-chloropyrimidine-4-carboxylic acid;(2,6-dimethoxy-4-methylphenyl)methanamine;ethyl 6-aminopyrimidine-4-carboxylate;ethyl 6-[(2,6-dimethoxy-4-methylphenyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 159266042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).