4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine

C29H29F3N8O4 — CID 178074562

About 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine

4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine (PubChem CID 178074562) has the molecular formula C29H29F3N8O4 and a molecular weight of 610.60 g/mol. Its IUPAC name is 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine
• PubChem CID: 178074562
• Molecular Formula: C29H29F3N8O4
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.23
• IUPAC Name: 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine
• SMILES: COc1ncnc(C2CC2)c1-c1ncc([N+](=O)[O-])c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
• InChI: InChI=1S/C29H29F3N8O4/c1-16(2)39-13-22(29(30,31)32)36-26(39)19-8-4-17(5-9-19)21-14-44-11-10-38(21)27-20(40(41)42)12-33-25(37-27)23-24(18-6-7-18)34-15-35-28(23)43-3/h4-5,8-9,12-13,15-16,18,21H,6-7,10-11,14H2,1-3H3
• InChIKey: POPHSAHIAYLLBK-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 134.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine?

The IUPAC name of 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine (CID 178074562) is 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine.

What is the SMILES notation for 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine?

The canonical SMILES for 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine is COc1ncnc(C2CC2)c1-c1ncc([N+](=O)[O-])c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1.

What is the InChIKey of 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine?

The InChIKey is POPHSAHIAYLLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O4/c1-16(2)39-13-22(29(30,31)32)36-26(39)19-8-4-17(5-9-19)21-14-44-11-10-38(21)27-20(40(41)42)12-33-25(37-27)23-24(18-6-7-18)34-15-35-28(23)43-3/h4-5,8-9,12-13,15-16,18,21H,6-7,10-11,14H2,1-3H3.

What are the key properties of 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine?

4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine has a molecular weight of 610.60 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-nitropyrimidin-4-yl]-3-[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]morpholine is sourced from PubChem (CID 178074562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).