2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid

C19H21FN4O6 — CID 66922542

IUPAC2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H21FN4O6/c1-19(2,24(4)16(28)17(29)30)18-22-12(13(25)15(27)23(18)3)14(26)21-9-10-5-7-11(20)8-6-10/h5-8,25H,9H2,1-4H3,(H,21,26)(H,29,30)
InChIKeyCAHLDNUVAHKBQB-UHFFFAOYSA-N
MW420.40 g/mol
LogP0.33
Rot. Bonds5

About 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid

2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid (PubChem CID 66922542) has the molecular formula C19H21FN4O6 and a molecular weight of 420.40 g/mol. Its IUPAC name is 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid
PubChem CID66922542
Molecular FormulaC19H21FN4O6
Molecular Weight420.40 g/mol
Exact Mass420.14
IUPAC Name2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid
SMILESCN(C(=O)C(=O)O)C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H21FN4O6/c1-19(2,24(4)16(28)17(29)30)18-22-12(13(25)15(27)23(18)3)14(26)21-9-10-5-7-11(20)8-6-10/h5-8,25H,9H2,1-4H3,(H,21,26)(H,29,30)
InChIKeyCAHLDNUVAHKBQB-UHFFFAOYSA-N
XLogP0.33
TPSA141.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid?
The IUPAC name of 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid (CID 66922542) is 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid is CN(C(=O)C(=O)O)C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid?
The InChIKey is CAHLDNUVAHKBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O6/c1-19(2,24(4)16(28)17(29)30)18-22-12(13(25)15(27)23(18)3)14(26)21-9-10-5-7-11(20)8-6-10/h5-8,25H,9H2,1-4H3,(H,21,26)(H,29,30).
What are the key properties of 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid?
2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid has a molecular weight of 420.40 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl-methylamino]-2-oxoacetic acid is sourced from PubChem (CID 66922542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).