ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate

C31H30Cl2N6O4 — CID 139515094

About ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate

ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate (PubChem CID 139515094) has the molecular formula C31H30Cl2N6O4 and a molecular weight of 621.52 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate
• PubChem CID: 139515094
• Molecular Formula: C31H30Cl2N6O4
• Molecular Weight: 621.52 g/mol
• Exact Mass: 620.17
• IUPAC Name: ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)C(Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)cc1
• InChI: InChI=1S/C31H30Cl2N6O4/c1-2-43-30(41)15-21-8-11-23(12-9-21)37-31(42)27(14-20-6-4-3-5-7-20)38-19-36-25(17-29(38)40)24-16-22(32)10-13-26(24)39(35)18-28(33)34/h3-13,16-19,27H,2,14-15,34-35H2,1H3,(H,37,42)/b28-18-
• InChIKey: CCOCTJDMOQIVIL-VEILYXNESA-N
• XLogP: 4.77
• TPSA: 145.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.52
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate (CID 139515094) is ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)C(Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)Cl)cc2=O)cc1.

What is the InChIKey of ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate?

The InChIKey is CCOCTJDMOQIVIL-VEILYXNESA-N. The full InChI is InChI=1S/C31H30Cl2N6O4/c1-2-43-30(41)15-21-8-11-23(12-9-21)37-31(42)27(14-20-6-4-3-5-7-20)38-19-36-25(17-29(38)40)24-16-22(32)10-13-26(24)39(35)18-28(33)34/h3-13,16-19,27H,2,14-15,34-35H2,1H3,(H,37,42)/b28-18-.

What are the key properties of ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate?

ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate has a molecular weight of 621.52 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]phenyl]acetate is sourced from PubChem (CID 139515094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).