methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate

C19H21FN4O6 — CID 54737243

IUPACmethyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H21FN4O6/c1-19(2,23-15(27)17(29)30-4)18-22-12(13(25)16(28)24(18)3)14(26)21-9-10-5-7-11(20)8-6-10/h5-8,25H,9H2,1-4H3,(H,21,26)(H,23,27)
InChIKeyINYVTIRVESMVAC-UHFFFAOYSA-N
MW420.40 g/mol
LogP0.08
Rot. Bonds5

About methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate

methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate (PubChem CID 54737243) has the molecular formula C19H21FN4O6 and a molecular weight of 420.40 g/mol. Its IUPAC name is methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate
PubChem CID54737243
Molecular FormulaC19H21FN4O6
Molecular Weight420.40 g/mol
Exact Mass420.14
IUPAC Namemethyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIInChI=1S/C19H21FN4O6/c1-19(2,23-15(27)17(29)30-4)18-22-12(13(25)16(28)24(18)3)14(26)21-9-10-5-7-11(20)8-6-10/h5-8,25H,9H2,1-4H3,(H,21,26)(H,23,27)
InChIKeyINYVTIRVESMVAC-UHFFFAOYSA-N
XLogP0.08
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate (CID 54737243) is methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate is COC(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.
What is the InChIKey of methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate?
The InChIKey is INYVTIRVESMVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O6/c1-19(2,23-15(27)17(29)30-4)18-22-12(13(25)16(28)24(18)3)14(26)21-9-10-5-7-11(20)8-6-10/h5-8,25H,9H2,1-4H3,(H,21,26)(H,23,27).
What are the key properties of methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate?
methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate has a molecular weight of 420.40 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-ylamino]-2-oxoacetate is sourced from PubChem (CID 54737243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).