2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide

C28H29FN6O4 — CID 10302080

IUPAC2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide
SMILESCC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1
InChIInChI=1S/C28H29FN6O4/c1-16(2)22(23(37)25-33-34-27(39-25)28(3,4)18-8-6-5-7-9-18)32-21(36)15-35-24(31-14-20(30)26(35)38)17-10-12-19(29)13-11-17/h5-14,16,22H,15,30H2,1-4H3,(H,32,36)/t22-/m0/s1
InChIKeyAAEGBXIWQZHRAP-QFIPXVFZSA-N
MW532.58 g/mol
LogP3.36
Rot. Bonds9

About 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide

2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide (PubChem CID 10302080) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide
PubChem CID10302080
Molecular FormulaC28H29FN6O4
Molecular Weight532.58 g/mol
Exact Mass532.22
IUPAC Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide
SMILESCC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1
InChIInChI=1S/C28H29FN6O4/c1-16(2)22(23(37)25-33-34-27(39-25)28(3,4)18-8-6-5-7-9-18)32-21(36)15-35-24(31-14-20(30)26(35)38)17-10-12-19(29)13-11-17/h5-14,16,22H,15,30H2,1-4H3,(H,32,36)/t22-/m0/s1
InChIKeyAAEGBXIWQZHRAP-QFIPXVFZSA-N
XLogP3.36
TPSA146.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide?
The IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide (CID 10302080) is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide.
What is the SMILES notation for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide?
The canonical SMILES for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide is CC(C)[C@H](NC(=O)Cn1c(-c2ccc(F)cc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1.
What is the InChIKey of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide?
The InChIKey is AAEGBXIWQZHRAP-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29FN6O4/c1-16(2)22(23(37)25-33-34-27(39-25)28(3,4)18-8-6-5-7-9-18)32-21(36)15-35-24(31-14-20(30)26(35)38)17-10-12-19(29)13-11-17/h5-14,16,22H,15,30H2,1-4H3,(H,32,36)/t22-/m0/s1.
What are the key properties of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide?
2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide has a molecular weight of 532.58 g/mol, XLogP of 3.36, 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-[(2S)-3-methyl-1-oxo-1-[5-(2-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]butan-2-yl]acetamide is sourced from PubChem (CID 10302080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).