4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide

C22H27F2N5O4 — CID 19390780

IUPAC4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide
SMILESCCCNC(=O)C(F)(F)C(=O)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(C)C
InChIInChI=1S/C22H27F2N5O4/c1-4-10-26-21(33)22(23,24)18(31)17(13(2)3)28-16(30)12-29-19(14-8-6-5-7-9-14)27-11-15(25)20(29)32/h5-9,11,13,17H,4,10,12,25H2,1-3H3,(H,26,33)(H,28,30)
InChIKeyLLBJIIYUFRILMC-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.36
Rot. Bonds10

About 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide

4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide (PubChem CID 19390780) has the molecular formula C22H27F2N5O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide.

Molecular Properties

Compound Name4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide
PubChem CID19390780
Molecular FormulaC22H27F2N5O4
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Name4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide
SMILESCCCNC(=O)C(F)(F)C(=O)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(C)C
InChIInChI=1S/C22H27F2N5O4/c1-4-10-26-21(33)22(23,24)18(31)17(13(2)3)28-16(30)12-29-19(14-8-6-5-7-9-14)27-11-15(25)20(29)32/h5-9,11,13,17H,4,10,12,25H2,1-3H3,(H,26,33)(H,28,30)
InChIKeyLLBJIIYUFRILMC-UHFFFAOYSA-N
XLogP1.36
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide?
The IUPAC name of 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide (CID 19390780) is 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide.
What is the SMILES notation for 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide?
The canonical SMILES for 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide is CCCNC(=O)C(F)(F)C(=O)C(NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(C)C.
What is the InChIKey of 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide?
The InChIKey is LLBJIIYUFRILMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O4/c1-4-10-26-21(33)22(23,24)18(31)17(13(2)3)28-16(30)12-29-19(14-8-6-5-7-9-14)27-11-15(25)20(29)32/h5-9,11,13,17H,4,10,12,25H2,1-3H3,(H,26,33)(H,28,30).
What are the key properties of 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide?
4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide has a molecular weight of 463.49 g/mol, XLogP of 1.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide is sourced from PubChem (CID 19390780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).