2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C27H37N7O8 — CID 73306029

About 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 73306029) has the molecular formula C27H37N7O8 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• PubChem CID: 73306029
• Molecular Formula: C27H37N7O8
• Molecular Weight: 587.63 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
• SMILES: CCOC(=O)CN(C)C(=O)N(C=O)c1cnc(N(CC)CC)nc1NC(Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O
• InChI: InChI=1S/C27H37N7O8/c1-7-33(8-2)25-28-15-21(34(17-35)26(39)32(6)16-22(36)41-9-3)23(30-25)29-20(24(37)38)14-18-10-12-19(13-11-18)42-27(40)31(4)5/h10-13,15,17,20H,7-9,14,16H2,1-6H3,(H,37,38)(H,28,29,30)
• InChIKey: SFZOTFZHUAVYRI-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 174.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.63
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The IUPAC name of 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 73306029) is 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The canonical SMILES for 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CCOC(=O)CN(C)C(=O)N(C=O)c1cnc(N(CC)CC)nc1NC(Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O.

What is the InChIKey of 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

The InChIKey is SFZOTFZHUAVYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O8/c1-7-33(8-2)25-28-15-21(34(17-35)26(39)32(6)16-22(36)41-9-3)23(30-25)29-20(24(37)38)14-18-10-12-19(13-11-18)42-27(40)31(4)5/h10-13,15,17,20H,7-9,14,16H2,1-6H3,(H,37,38)(H,28,29,30).

What are the key properties of 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?

2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 587.63 g/mol, XLogP of 2.07, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(diethylamino)-5-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-formylamino]pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 73306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).