3-fluoropropyl 2H-pyrimidine-1-carboxylate

C8H11FN2O2 — CID 174865979

IUPAC3-fluoropropyl 2H-pyrimidine-1-carboxylate
SMILESO=C(OCCCF)N1C=CC=NC1
InChIInChI=1S/C8H11FN2O2/c9-3-1-6-13-8(12)11-5-2-4-10-7-11/h2,4-5H,1,3,6-7H2
InChIKeyDJXGBELRGDIRCV-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.34
Rot. Bonds3

About 3-fluoropropyl 2H-pyrimidine-1-carboxylate

3-fluoropropyl 2H-pyrimidine-1-carboxylate (PubChem CID 174865979) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is 3-fluoropropyl 2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 2H-pyrimidine-1-carboxylate
PubChem CID174865979
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Name3-fluoropropyl 2H-pyrimidine-1-carboxylate
SMILESO=C(OCCCF)N1C=CC=NC1
InChIInChI=1S/C8H11FN2O2/c9-3-1-6-13-8(12)11-5-2-4-10-7-11/h2,4-5H,1,3,6-7H2
InChIKeyDJXGBELRGDIRCV-UHFFFAOYSA-N
XLogP1.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 2H-pyrimidine-1-carboxylate?
The IUPAC name of 3-fluoropropyl 2H-pyrimidine-1-carboxylate (CID 174865979) is 3-fluoropropyl 2H-pyrimidine-1-carboxylate.
What is the SMILES notation for 3-fluoropropyl 2H-pyrimidine-1-carboxylate?
The canonical SMILES for 3-fluoropropyl 2H-pyrimidine-1-carboxylate is O=C(OCCCF)N1C=CC=NC1.
What is the InChIKey of 3-fluoropropyl 2H-pyrimidine-1-carboxylate?
The InChIKey is DJXGBELRGDIRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c9-3-1-6-13-8(12)11-5-2-4-10-7-11/h2,4-5H,1,3,6-7H2.
What are the key properties of 3-fluoropropyl 2H-pyrimidine-1-carboxylate?
3-fluoropropyl 2H-pyrimidine-1-carboxylate has a molecular weight of 186.19 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 174865979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).