4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide

C28H21Cl2N7O3 — CID 135288957

About 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide

4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide (PubChem CID 135288957) has the molecular formula C28H21Cl2N7O3 and a molecular weight of 574.43 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide
• PubChem CID: 135288957
• Molecular Formula: C28H21Cl2N7O3
• Molecular Weight: 574.43 g/mol
• Exact Mass: 573.11
• IUPAC Name: 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide
• SMILES: NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1
• InChI: InChI=1S/C28H21Cl2N7O3/c29-19-8-11-23(37-15-25(30)34-35-37)21(13-19)22-14-26(38)36(16-32-22)24(12-17-4-2-1-3-5-17)28(40)33-20-9-6-18(7-10-20)27(31)39/h1-11,13-16,24H,12H2,(H2,31,39)(H,33,40)
• InChIKey: VHCDPKYOSVFBJJ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 137.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.43
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide?

The IUPAC name of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide (CID 135288957) is 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide.

What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide?

The canonical SMILES for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide is NC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)cc1.

What is the InChIKey of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide?

The InChIKey is VHCDPKYOSVFBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N7O3/c29-19-8-11-23(37-15-25(30)34-35-37)21(13-19)22-14-26(38)36(16-32-22)24(12-17-4-2-1-3-5-17)28(40)33-20-9-6-18(7-10-20)27(31)39/h1-11,13-16,24H,12H2,(H2,31,39)(H,33,40).

What are the key properties of 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide?

4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide has a molecular weight of 574.43 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenylpropanoyl]amino]benzamide is sourced from PubChem (CID 135288957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).