2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide

C31H27FN6O5 — CID 10698497

About 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide

2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide (PubChem CID 10698497) has the molecular formula C31H27FN6O5 and a molecular weight of 582.59 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide
• PubChem CID: 10698497
• Molecular Formula: C31H27FN6O5
• Molecular Weight: 582.59 g/mol
• Exact Mass: 582.20
• IUPAC Name: 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide
• SMILES: CCNC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
• InChI: InChI=1S/C31H27FN6O5/c1-2-34-29(41)20-10-13-25-23(15-20)37-30(43-25)27(40)24(14-18-6-4-3-5-7-18)36-26(39)17-38-28(35-16-22(33)31(38)42)19-8-11-21(32)12-9-19/h3-13,15-16,24H,2,14,17,33H2,1H3,(H,34,41)(H,36,39)
• InChIKey: FFYMNTRRFVIFCL-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 162.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.59
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide?

The IUPAC name of 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide (CID 10698497) is 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide.

What is the SMILES notation for 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide?

The canonical SMILES for 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide is CCNC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1.

What is the InChIKey of 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide?

The InChIKey is FFYMNTRRFVIFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O5/c1-2-34-29(41)20-10-13-25-23(15-20)37-30(43-25)27(40)24(14-18-6-4-3-5-7-18)36-26(39)17-38-28(35-16-22(33)31(38)42)19-8-11-21(32)12-9-19/h3-13,15-16,24H,2,14,17,33H2,1H3,(H,34,41)(H,36,39).

What are the key properties of 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide?

2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide has a molecular weight of 582.59 g/mol, XLogP of 3.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-3-phenylpropanoyl]-N-ethyl-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 10698497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).