3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate

C8H9ClFN3O3 — CID 58138323

IUPAC3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESNc1nc(=O)n(C(=O)OCCCCl)cc1F
InChIInChI=1S/C8H9ClFN3O3/c9-2-1-3-16-8(15)13-4-5(10)6(11)12-7(13)14/h4H,1-3H2,(H2,11,12,14)
InChIKeyPHIZMRBWZYSTEZ-UHFFFAOYSA-N
MW249.63 g/mol
LogP0.58
Rot. Bonds3

About 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate

3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate (PubChem CID 58138323) has the molecular formula C8H9ClFN3O3 and a molecular weight of 249.63 g/mol. Its IUPAC name is 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate.

Molecular Properties

Compound Name3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
PubChem CID58138323
Molecular FormulaC8H9ClFN3O3
Molecular Weight249.63 g/mol
Exact Mass249.03
IUPAC Name3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESNc1nc(=O)n(C(=O)OCCCCl)cc1F
InChIInChI=1S/C8H9ClFN3O3/c9-2-1-3-16-8(15)13-4-5(10)6(11)12-7(13)14/h4H,1-3H2,(H2,11,12,14)
InChIKeyPHIZMRBWZYSTEZ-UHFFFAOYSA-N
XLogP0.58
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.63
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

isopropyl 4-amino-5-fluoro-2-oxopyrimidine-1(2H)-carboxylate
CID 58138312
ethyl 4-amino-5-fluoro-2-oxopyrimidine-1(2H)-carboxylate
CID 58138315
2,2,2-Trichloroethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138329

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The IUPAC name of 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate (CID 58138323) is 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate.
What is the SMILES notation for 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The canonical SMILES for 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate is Nc1nc(=O)n(C(=O)OCCCCl)cc1F.
What is the InChIKey of 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The InChIKey is PHIZMRBWZYSTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O3/c9-2-1-3-16-8(15)13-4-5(10)6(11)12-7(13)14/h4H,1-3H2,(H2,11,12,14).
What are the key properties of 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate has a molecular weight of 249.63 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate is sourced from PubChem (CID 58138323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).