(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate

C34H41N3O2 — CID 142893965

About (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate

(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate (PubChem CID 142893965) has the molecular formula C34H41N3O2 and a molecular weight of 523.72 g/mol. Its IUPAC name is (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate.

Molecular Properties

• Compound Name: (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
• PubChem CID: 142893965
• Molecular Formula: C34H41N3O2
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.32
• IUPAC Name: (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate
• SMILES: C/C=C\C.CC.COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(CCc3ccccc3)cc2)ncn1
• InChI: InChI=1S/C28H27N3O2.C4H8.C2H6/c1-33-28(32)26(18-23-10-6-3-7-11-23)31-27-19-25(29-20-30-27)24-16-14-22(15-17-24)13-12-21-8-4-2-5-9-21;1-3-4-2;1-2/h2-11,14-17,19-20,26H,12-13,18H2,1H3,(H,29,30,31);3-4H,1-2H3;1-2H3/b;4-3-
• InChIKey: PEMMOTJECOHDSN-LWFKIUJUSA-N
• XLogP: 7.73
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate?

The IUPAC name of (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate (CID 142893965) is (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate.

What is the SMILES notation for (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate?

The canonical SMILES for (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate is C/C=C\C.CC.COC(=O)C(Cc1ccccc1)Nc1cc(-c2ccc(CCc3ccccc3)cc2)ncn1.

What is the InChIKey of (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate?

The InChIKey is PEMMOTJECOHDSN-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H27N3O2.C4H8.C2H6/c1-33-28(32)26(18-23-10-6-3-7-11-23)31-27-19-25(29-20-30-27)24-16-14-22(15-17-24)13-12-21-8-4-2-5-9-21;1-3-4-2;1-2/h2-11,14-17,19-20,26H,12-13,18H2,1H3,(H,29,30,31);3-4H,1-2H3;1-2H3/b;4-3-;.

What are the key properties of (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate?

(Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate has a molecular weight of 523.72 g/mol, XLogP of 7.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;ethane;methyl 3-phenyl-2-[[6-[4-(2-phenylethyl)phenyl]pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 142893965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).