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

C15H19F4N3O5 — CID 25239932

IUPAC4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)F)nc(OC)n1
InChIInChI=1S/C15H19F4N3O5/c1-25-11-8-9(21-14(22-11)26-2)20-10(23)4-5-12(24)27-7-3-6-15(18,19)13(16)17/h8,13H,3-7H2,1-2H3,(H,20,21,22,23)
InChIKeyKHBAWOPBGQIEAP-UHFFFAOYSA-N
MW397.33 g/mol
LogP2.44
Rot. Bonds11

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

4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (PubChem CID 25239932) has the molecular formula C15H19F4N3O5 and a molecular weight of 397.33 g/mol. Its IUPAC name is 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
PubChem CID25239932
Molecular FormulaC15H19F4N3O5
Molecular Weight397.33 g/mol
Exact Mass397.13
IUPAC Name4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)F)nc(OC)n1
InChIInChI=1S/C15H19F4N3O5/c1-25-11-8-9(21-14(22-11)26-2)20-10(23)4-5-12(24)27-7-3-6-15(18,19)13(16)17/h8,13H,3-7H2,1-2H3,(H,20,21,22,23)
InChIKeyKHBAWOPBGQIEAP-UHFFFAOYSA-N
XLogP2.44
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.44
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The IUPAC name of 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (CID 25239932) is 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is COc1cc(NC(=O)CCC(=O)OCCCC(F)(F)C(F)F)nc(OC)n1.
What is the InChIKey of 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The InChIKey is KHBAWOPBGQIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3O5/c1-25-11-8-9(21-14(22-11)26-2)20-10(23)4-5-12(24)27-7-3-6-15(18,19)13(16)17/h8,13H,3-7H2,1-2H3,(H,20,21,22,23).
What are the key properties of 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate has a molecular weight of 397.33 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluoropentyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 25239932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).