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

C24H29F2N5O5 — CID 19390806

IUPAC4-[[2-(5-acetamido-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(NC(C)=O)c1=O)C(C)C
InChIInChI=1S/C24H29F2N5O5/c1-5-11-27-23(36)24(25,26)20(34)19(14(2)3)30-18(33)13-31-21(16-9-7-6-8-10-16)28-12-17(22(31)35)29-15(4)32/h6-10,12,14,19H,5,11,13H2,1-4H3,(H,27,36)(H,29,32)(H,30,33)
InChIKeyVZCGAECYKOBZFO-UHFFFAOYSA-N
MW505.52 g/mol
LogP1.74
Rot. Bonds11

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

4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide (PubChem CID 19390806) has the molecular formula C24H29F2N5O5 and a molecular weight of 505.52 g/mol. Its IUPAC name is 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide.

Molecular Properties

Compound Name4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide
PubChem CID19390806
Molecular FormulaC24H29F2N5O5
Molecular Weight505.52 g/mol
Exact Mass505.21
IUPAC Name4-[[2-(5-acetamido-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(NC(C)=O)c1=O)C(C)C
InChIInChI=1S/C24H29F2N5O5/c1-5-11-27-23(36)24(25,26)20(34)19(14(2)3)30-18(33)13-31-21(16-9-7-6-8-10-16)28-12-17(22(31)35)29-15(4)32/h6-10,12,14,19H,5,11,13H2,1-4H3,(H,27,36)(H,29,32)(H,30,33)
InChIKeyVZCGAECYKOBZFO-UHFFFAOYSA-N
XLogP1.74
TPSA139.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 51.74
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-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide?
The IUPAC name of 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide (CID 19390806) is 4-[[2-(5-acetamido-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-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide?
The canonical SMILES for 4-[[2-(5-acetamido-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(NC(C)=O)c1=O)C(C)C.
What is the InChIKey of 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide?
The InChIKey is VZCGAECYKOBZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O5/c1-5-11-27-23(36)24(25,26)20(34)19(14(2)3)30-18(33)13-31-21(16-9-7-6-8-10-16)28-12-17(22(31)35)29-15(4)32/h6-10,12,14,19H,5,11,13H2,1-4H3,(H,27,36)(H,29,32)(H,30,33).
What are the key properties of 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide?
4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide has a molecular weight of 505.52 g/mol, XLogP of 1.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-acetamido-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-propylhexanamide is sourced from PubChem (CID 19390806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).