ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate

C23H35N7O2 — CID 174029099

About ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate

ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 174029099) has the molecular formula C23H35N7O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 174029099
• Molecular Formula: C23H35N7O2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.29
• IUPAC Name: ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate
• SMILES: CCOC(=O)C1CC=C(c2cnc(NC(=CN)/C=N/C)nc2N2C[C@@H](C)NC[C@@H]2C)CC1
• InChI: InChI=1S/C23H35N7O2/c1-5-32-22(31)18-8-6-17(7-9-18)20-13-27-23(28-19(10-24)12-25-4)29-21(20)30-14-15(2)26-11-16(30)3/h6,10,12-13,15-16,18,26H,5,7-9,11,14,24H2,1-4H3,(H,27,28,29)/b19-10?,25-12+/t15-,16+,18?/m1/s1
• InChIKey: SDTSYADZDIFVRG-RESLLWICSA-N
• XLogP: 2.32
• TPSA: 117.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate (CID 174029099) is ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2cnc(NC(=CN)/C=N/C)nc2N2C[C@@H](C)NC[C@@H]2C)CC1.

What is the InChIKey of ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is SDTSYADZDIFVRG-RESLLWICSA-N. The full InChI is InChI=1S/C23H35N7O2/c1-5-32-22(31)18-8-6-17(7-9-18)20-13-27-23(28-19(10-24)12-25-4)29-21(20)30-14-15(2)26-11-16(30)3/h6,10,12-13,15-16,18,26H,5,7-9,11,14,24H2,1-4H3,(H,27,28,29)/b19-10?,25-12+/t15-,16+,18?/m1/s1.

What are the key properties of ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate?

ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 441.58 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(1-amino-3-methyliminoprop-1-en-2-yl)amino]-4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidin-5-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 174029099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).