2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide

C29H24FN5O5 — CID 10721198

IUPAC2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCOc1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIInChI=1S/C29H24FN5O5/c1-39-20-11-12-24-22(14-20)34-28(40-24)26(37)23(13-17-5-3-2-4-6-17)33-25(36)16-35-27(32-15-21(31)29(35)38)18-7-9-19(30)10-8-18/h2-12,14-15,23H,13,16,31H2,1H3,(H,33,36)
InChIKeyORAVNVBIQVBAJU-UHFFFAOYSA-N
MW541.54 g/mol
LogP3.39
Rot. Bonds9

About 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide

2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide (PubChem CID 10721198) has the molecular formula C29H24FN5O5 and a molecular weight of 541.54 g/mol. Its IUPAC name is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide
PubChem CID10721198
Molecular FormulaC29H24FN5O5
Molecular Weight541.54 g/mol
Exact Mass541.18
IUPAC Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide
SMILESCOc1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIInChI=1S/C29H24FN5O5/c1-39-20-11-12-24-22(14-20)34-28(40-24)26(37)23(13-17-5-3-2-4-6-17)33-25(36)16-35-27(32-15-21(31)29(35)38)18-7-9-19(30)10-8-18/h2-12,14-15,23H,13,16,31H2,1H3,(H,33,36)
InChIKeyORAVNVBIQVBAJU-UHFFFAOYSA-N
XLogP3.39
TPSA142.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.54
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide?
The IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide (CID 10721198) is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide is COc1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1.
What is the InChIKey of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide?
The InChIKey is ORAVNVBIQVBAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O5/c1-39-20-11-12-24-22(14-20)34-28(40-24)26(37)23(13-17-5-3-2-4-6-17)33-25(36)16-35-27(32-15-21(31)29(35)38)18-7-9-19(30)10-8-18/h2-12,14-15,23H,13,16,31H2,1H3,(H,33,36).
What are the key properties of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide?
2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide has a molecular weight of 541.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[1-(5-methoxy-1,3-benzoxazol-2-yl)-1-oxo-3-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 10721198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).