5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione

C13H22FN3O2 — CID 55218653

IUPAC5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione
SMILESCCCCCC(C)NCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C13H22FN3O2/c1-3-4-5-6-10(2)15-7-8-17-9-11(14)12(18)16-13(17)19/h9-10,15H,3-8H2,1-2H3,(H,16,18,19)
InChIKeyNUDSVOMGLXOOCS-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.23
Rot. Bonds8

About 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione

5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione (PubChem CID 55218653) has the molecular formula C13H22FN3O2 and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione
PubChem CID55218653
Molecular FormulaC13H22FN3O2
Molecular Weight271.34 g/mol
Exact Mass271.17
IUPAC Name5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione
SMILESCCCCCC(C)NCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C13H22FN3O2/c1-3-4-5-6-10(2)15-7-8-17-9-11(14)12(18)16-13(17)19/h9-10,15H,3-8H2,1-2H3,(H,16,18,19)
InChIKeyNUDSVOMGLXOOCS-UHFFFAOYSA-N
XLogP1.23
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione (CID 55218653) is 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione is CCCCCC(C)NCCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione?
The InChIKey is NUDSVOMGLXOOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2/c1-3-4-5-6-10(2)15-7-8-17-9-11(14)12(18)16-13(17)19/h9-10,15H,3-8H2,1-2H3,(H,16,18,19).
What are the key properties of 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione?
5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione has a molecular weight of 271.34 g/mol, XLogP of 1.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[2-(heptan-2-ylamino)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55218653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).