2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate

C9H9F4N3O2 — CID 126810954

IUPAC2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate
SMILESCc1ncc(C(=O)OCC(F)(F)C(F)F)c(N)n1
InChIInChI=1S/C9H9F4N3O2/c1-4-15-2-5(6(14)16-4)7(17)18-3-9(12,13)8(10)11/h2,8H,3H2,1H3,(H2,14,15,16)
InChIKeyXTFFRLHOFNQCTF-UHFFFAOYSA-N
MW267.18 g/mol
LogP1.42
Rot. Bonds4

About 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate

2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate (PubChem CID 126810954) has the molecular formula C9H9F4N3O2 and a molecular weight of 267.18 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate
PubChem CID126810954
Molecular FormulaC9H9F4N3O2
Molecular Weight267.18 g/mol
Exact Mass267.06
IUPAC Name2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate
SMILESCc1ncc(C(=O)OCC(F)(F)C(F)F)c(N)n1
InChIInChI=1S/C9H9F4N3O2/c1-4-15-2-5(6(14)16-4)7(17)18-3-9(12,13)8(10)11/h2,8H,3H2,1H3,(H2,14,15,16)
InChIKeyXTFFRLHOFNQCTF-UHFFFAOYSA-N
XLogP1.42
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate (CID 126810954) is 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate is Cc1ncc(C(=O)OCC(F)(F)C(F)F)c(N)n1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate?
The InChIKey is XTFFRLHOFNQCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3O2/c1-4-15-2-5(6(14)16-4)7(17)18-3-9(12,13)8(10)11/h2,8H,3H2,1H3,(H2,14,15,16).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate?
2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate has a molecular weight of 267.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-amino-2-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 126810954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).