tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

C25H37N7O5 — CID 69063737

About tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate

tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (PubChem CID 69063737) has the molecular formula C25H37N7O5 and a molecular weight of 515.62 g/mol. Its IUPAC name is tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
• PubChem CID: 69063737
• Molecular Formula: C25H37N7O5
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.29
• IUPAC Name: tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
• SMILES: CC(C)Oc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(NC(=O)OC(C)(C)C)CC2)n1
• InChI: InChI=1S/C25H37N7O5/c1-16(2)36-22-18(7-6-12-26-22)14-28-23-29-15-20(32(34)35)21(31-23)27-13-17-8-10-19(11-9-17)30-24(33)37-25(3,4)5/h6-7,12,15-17,19H,8-11,13-14H2,1-5H3,(H,30,33)(H2,27,28,29,31)
• InChIKey: ZQMDHEWAOCXEBU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 153.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate (CID 69063737) is tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is CC(C)Oc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(NC(=O)OC(C)(C)C)CC2)n1.

What is the InChIKey of tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?

The InChIKey is ZQMDHEWAOCXEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O5/c1-16(2)36-22-18(7-6-12-26-22)14-28-23-29-15-20(32(34)35)21(31-23)27-13-17-8-10-19(11-9-17)30-24(33)37-25(3,4)5/h6-7,12,15-17,19H,8-11,13-14H2,1-5H3,(H,30,33)(H2,27,28,29,31).

What are the key properties of tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate?

tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate has a molecular weight of 515.62 g/mol, XLogP of 4.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 69063737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).