2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide

C29H31FN6O4 — CID 10165977

IUPAC2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
SMILESCc1cccc(C(C)(C)c2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)C(C)C)o2)c1
InChIInChI=1S/C29H31FN6O4/c1-16(2)23(24(38)26-34-35-28(40-26)29(4,5)19-8-6-7-17(3)13-19)33-22(37)15-36-25(32-14-21(31)27(36)39)18-9-11-20(30)12-10-18/h6-14,16,23H,15,31H2,1-5H3,(H,33,37)/t23-/m0/s1
InChIKeyBIGWFGHBXFZSQP-QHCPKHFHSA-N
MW546.60 g/mol
LogP3.67
Rot. Bonds9

About 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide

2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide (PubChem CID 10165977) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
PubChem CID10165977
Molecular FormulaC29H31FN6O4
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
SMILESCc1cccc(C(C)(C)c2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)C(C)C)o2)c1
InChIInChI=1S/C29H31FN6O4/c1-16(2)23(24(38)26-34-35-28(40-26)29(4,5)19-8-6-7-17(3)13-19)33-22(37)15-36-25(32-14-21(31)27(36)39)18-9-11-20(30)12-10-18/h6-14,16,23H,15,31H2,1-5H3,(H,33,37)/t23-/m0/s1
InChIKeyBIGWFGHBXFZSQP-QHCPKHFHSA-N
XLogP3.67
TPSA146.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 53.67
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-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The IUPAC name of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide (CID 10165977) is 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The canonical SMILES for 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide is Cc1cccc(C(C)(C)c2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)C(C)C)o2)c1.
What is the InChIKey of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
The InChIKey is BIGWFGHBXFZSQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-16(2)23(24(38)26-34-35-28(40-26)29(4,5)19-8-6-7-17(3)13-19)33-22(37)15-36-25(32-14-21(31)27(36)39)18-9-11-20(30)12-10-18/h6-14,16,23H,15,31H2,1-5H3,(H,33,37)/t23-/m0/s1.
What are the key properties of 2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide?
2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-3-methyl-1-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide has a molecular weight of 546.60 g/mol, XLogP of 3.67, 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-[5-[2-(3-methylphenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 10165977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).