3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile

C28H30N6O3 — CID 146176579

About 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile

3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 146176579) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile
• PubChem CID: 146176579
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1CCC2
• InChI: InChI=1S/C28H30N6O3/c1-18-14-21(16-29)15-19(2)26(18)37-27-24-4-3-5-25(24)31-28(32-27)30-22-10-12-33(13-11-22)17-20-6-8-23(9-7-20)34(35)36/h6-9,14-15,22H,3-5,10-13,17H2,1-2H3,(H,30,31,32)
• InChIKey: UAOAMZZODATHPE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 117.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile?

The IUPAC name of 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile (CID 146176579) is 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile.

What is the SMILES notation for 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile?

The canonical SMILES for 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1CCC2.

What is the InChIKey of 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile?

The InChIKey is UAOAMZZODATHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-18-14-21(16-29)15-19(2)26(18)37-27-24-4-3-5-25(24)31-28(32-27)30-22-10-12-33(13-11-22)17-20-6-8-23(9-7-20)34(35)36/h6-9,14-15,22H,3-5,10-13,17H2,1-2H3,(H,30,31,32).

What are the key properties of 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile?

3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 498.59 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 146176579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).