4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide

C25H25F2N5O4 — CID 10505462

IUPAC4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide
SMILESCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIInChI=1S/C25H25F2N5O4/c1-15-7-6-10-17(11-15)22-30-13-18(28)23(35)32(22)14-20(33)31-19(12-16-8-4-3-5-9-16)21(34)25(26,27)24(36)29-2/h3-11,13,19H,12,14,28H2,1-2H3,(H,29,36)(H,31,33)
InChIKeyLPYMJMNMSVGMAZ-UHFFFAOYSA-N
MW497.50 g/mol
LogP1.48
Rot. Bonds9

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide (PubChem CID 10505462) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide.

Molecular Properties

Compound Name4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide
PubChem CID10505462
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Name4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide
SMILESCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIInChI=1S/C25H25F2N5O4/c1-15-7-6-10-17(11-15)22-30-13-18(28)23(35)32(22)14-20(33)31-19(12-16-8-4-3-5-9-16)21(34)25(26,27)24(36)29-2/h3-11,13,19H,12,14,28H2,1-2H3,(H,29,36)(H,31,33)
InChIKeyLPYMJMNMSVGMAZ-UHFFFAOYSA-N
XLogP1.48
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.48
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-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide?
The IUPAC name of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide (CID 10505462) is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide.
What is the SMILES notation for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide?
The canonical SMILES for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide is CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O.
What is the InChIKey of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide?
The InChIKey is LPYMJMNMSVGMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-15-7-6-10-17(11-15)22-30-13-18(28)23(35)32(22)14-20(33)31-19(12-16-8-4-3-5-9-16)21(34)25(26,27)24(36)29-2/h3-11,13,19H,12,14,28H2,1-2H3,(H,29,36)(H,31,33).
What are the key properties of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide?
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide has a molecular weight of 497.50 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N-methyl-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 10505462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).