4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

C15H18F5N3O5 — CID 3122103

IUPAC4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)nc(OC)n1
InChIInChI=1S/C15H18F5N3O5/c1-26-11-8-9(22-13(23-11)27-2)21-10(24)4-5-12(25)28-7-3-6-14(16,17)15(18,19)20/h8H,3-7H2,1-2H3,(H,21,22,23,24)
InChIKeyHPXQFUARGFOSJK-UHFFFAOYSA-N
MW415.32 g/mol
LogP2.73
Rot. Bonds10

About 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (PubChem CID 3122103) has the molecular formula C15H18F5N3O5 and a molecular weight of 415.32 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
PubChem CID3122103
Molecular FormulaC15H18F5N3O5
Molecular Weight415.32 g/mol
Exact Mass415.12
IUPAC Name4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)nc(OC)n1
InChIInChI=1S/C15H18F5N3O5/c1-26-11-8-9(22-13(23-11)27-2)21-10(24)4-5-12(25)28-7-3-6-14(16,17)15(18,19)20/h8H,3-7H2,1-2H3,(H,21,22,23,24)
InChIKeyHPXQFUARGFOSJK-UHFFFAOYSA-N
XLogP2.73
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

Prop-2-en-1-yl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 658466
4-((2,6-Dimethoxypyrimidin-4-yl)amino)-4-oxobutanoic acid
CID 698516
2,2,3,3-Tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate
CID 2166842
Prop-2-yn-1-yl 4-((2,6-dimethoxypyrimidin-4-yl)amino)-4-oxobutanoate
CID 658539
2,2,2-Trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 3297897
2,2,2-trifluoroethyl (Z)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 1752060
2,2,2-trifluoroethyl (2E)-4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 1752061
2,2,2-Trifluoroethyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobut-2-enoate
CID 4247701
2,2,3,3-Tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 4536460
2,2,3,3-Tetrafluoropropyl (2,6-dimethoxypyrimidin-4-yl)carbamate
CID 25239838
4,4,5,5-Tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
CID 25239932
methylethyl 3-[N-(2,6-dimethoxypyrimidin-4-yl)carbamoyl]propanoate
CID 9429895

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The IUPAC name of 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (CID 3122103) is 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is COc1cc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)nc(OC)n1.
What is the InChIKey of 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The InChIKey is HPXQFUARGFOSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F5N3O5/c1-26-11-8-9(22-13(23-11)27-2)21-10(24)4-5-12(25)28-7-3-6-14(16,17)15(18,19)20/h8H,3-7H2,1-2H3,(H,21,22,23,24).
What are the key properties of 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate has a molecular weight of 415.32 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 3122103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).