ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate

C26H32N6O4 — CID 121347829

About ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate

ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate (PubChem CID 121347829) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate
• PubChem CID: 121347829
• Molecular Formula: C26H32N6O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.25
• IUPAC Name: ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(-c2cccc(-c3cnn(C)c3)c2)nc1NCC1CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H32N6O4/c1-6-35-24(33)21-13-28-22(19-9-7-8-18(10-19)20-12-29-31(5)16-20)30-23(21)27-11-17-14-32(15-17)25(34)36-26(2,3)4/h7-10,12-13,16-17H,6,11,14-15H2,1-5H3,(H,27,28,30)
• InChIKey: AAECIKGRNUUNRS-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate (CID 121347829) is ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cccc(-c3cnn(C)c3)c2)nc1NCC1CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate?

The InChIKey is AAECIKGRNUUNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-6-35-24(33)21-13-28-22(19-9-7-8-18(10-19)20-12-29-31(5)16-20)30-23(21)27-11-17-14-32(15-17)25(34)36-26(2,3)4/h7-10,12-13,16-17H,6,11,14-15H2,1-5H3,(H,27,28,30).

What are the key properties of ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate?

ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylamino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 121347829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).