ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

C23H30N10O3 — CID 58976640

About ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate

ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 58976640) has the molecular formula C23H30N10O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 58976640
• Molecular Formula: C23H30N10O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.25
• IUPAC Name: ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1
• InChI: InChI=1S/C23H30N10O3/c1-2-36-23(34)32-9-7-31(8-10-32)19-15-20(26-16-25-19)33-21(24)28-22(29-33)27-17-3-5-18(6-4-17)30-11-13-35-14-12-30/h3-6,15-16H,2,7-14H2,1H3,(H3,24,27,28,29)
• InChIKey: GHPKMOCUCNKGTA-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 139.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 58976640) is ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)CC1.

What is the InChIKey of ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is GHPKMOCUCNKGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O3/c1-2-36-23(34)32-9-7-31(8-10-32)19-15-20(26-16-25-19)33-21(24)28-22(29-33)27-17-3-5-18(6-4-17)30-11-13-35-14-12-30/h3-6,15-16H,2,7-14H2,1H3,(H3,24,27,28,29).

What are the key properties of ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate?

ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58976640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).