2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide

C27H30Cl2N6O2 — CID 139515122

About 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 139515122) has the molecular formula C27H30Cl2N6O2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 139515122
• Molecular Formula: C27H30Cl2N6O2
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide
• SMILES: N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)NC2CCCCC2)cn1
• InChI: InChI=1S/C27H30Cl2N6O2/c28-19-11-12-23(35(31)16-25(29)30)21(14-19)22-15-26(36)34(17-32-22)24(13-18-7-3-1-4-8-18)27(37)33-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,14-17,20,24H,2,5-6,9-10,13,30-31H2,(H,33,37)/b25-16-
• InChIKey: VHDVUSCNPCZCMG-XYGWBWBKSA-N
• XLogP: 4.47
• TPSA: 119.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide (CID 139515122) is 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide is N/C(Cl)=C\N(N)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)NC2CCCCC2)cn1.

What is the InChIKey of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is VHDVUSCNPCZCMG-XYGWBWBKSA-N. The full InChI is InChI=1S/C27H30Cl2N6O2/c28-19-11-12-23(35(31)16-25(29)30)21(14-19)22-15-26(36)34(17-32-22)24(13-18-7-3-1-4-8-18)27(37)33-20-9-5-2-6-10-20/h1,3-4,7-8,11-12,14-17,20,24H,2,5-6,9-10,13,30-31H2,(H,33,37)/b25-16-.

What are the key properties of 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide?

2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 541.48 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[amino-[(E)-2-amino-2-chloroethenyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 139515122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).