ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate

C25H29N7O4 — CID 18469962

About ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate

ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate (PubChem CID 18469962) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate
• PubChem CID: 18469962
• Molecular Formula: C25H29N7O4
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.23
• IUPAC Name: ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(NCCNC2=NCN(C(=O)OC(C)(C)C)C=C2)nc1-c1ccc(C#N)cc1
• InChI: InChI=1S/C25H29N7O4/c1-5-35-22(33)19-15-29-23(31-21(19)18-8-6-17(14-26)7-9-18)28-12-11-27-20-10-13-32(16-30-20)24(34)36-25(2,3)4/h6-10,13,15H,5,11-12,16H2,1-4H3,(H,27,30)(H,28,29,31)
• InChIKey: VYLBDUHIDWJNKP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 141.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate (CID 18469962) is ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCCNC2=NCN(C(=O)OC(C)(C)C)C=C2)nc1-c1ccc(C#N)cc1.

What is the InChIKey of ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate?

The InChIKey is VYLBDUHIDWJNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-5-35-22(33)19-15-29-23(31-21(19)18-8-6-17(14-26)7-9-18)28-12-11-27-20-10-13-32(16-30-20)24(34)36-25(2,3)4/h6-10,13,15H,5,11-12,16H2,1-4H3,(H,27,30)(H,28,29,31).

What are the key properties of ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate?

ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(4-cyanophenyl)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrimidin-4-yl]amino]ethylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 18469962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).