hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate

C11H14FN3O3 — CID 163999504

IUPAChex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESC=CCCCCOC(=O)n1cc(F)c(N)nc1=O
InChIInChI=1S/C11H14FN3O3/c1-2-3-4-5-6-18-11(17)15-7-8(12)9(13)14-10(15)16/h2,7H,1,3-6H2,(H2,13,14,16)
InChIKeyUHRWQHGJOZVOBN-UHFFFAOYSA-N
MW255.25 g/mol
LogP1.31
Rot. Bonds5

About hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate

hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate (PubChem CID 163999504) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namehex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
PubChem CID163999504
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Namehex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
SMILESC=CCCCCOC(=O)n1cc(F)c(N)nc1=O
InChIInChI=1S/C11H14FN3O3/c1-2-3-4-5-6-18-11(17)15-7-8(12)9(13)14-10(15)16/h2,7H,1,3-6H2,(H2,13,14,16)
InChIKeyUHRWQHGJOZVOBN-UHFFFAOYSA-N
XLogP1.31
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138326
Prop-2-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138328

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The IUPAC name of hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate (CID 163999504) is hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate.
What is the SMILES notation for hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The canonical SMILES for hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate is C=CCCCCOC(=O)n1cc(F)c(N)nc1=O.
What is the InChIKey of hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
The InChIKey is UHRWQHGJOZVOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-2-3-4-5-6-18-11(17)15-7-8(12)9(13)14-10(15)16/h2,7H,1,3-6H2,(H2,13,14,16).
What are the key properties of hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate?
hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate has a molecular weight of 255.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate is sourced from PubChem (CID 163999504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).