1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione

C12H20FN3O2 — CID 55220321

IUPAC1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)NCCCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H20FN3O2/c1-12(2,3)14-6-4-5-7-16-8-9(13)10(17)15-11(16)18/h8,14H,4-7H2,1-3H3,(H,15,17,18)
InChIKeyONQCLVSLMRZUGD-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.84
Rot. Bonds5

About 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione

1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione (PubChem CID 55220321) has the molecular formula C12H20FN3O2 and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione
PubChem CID55220321
Molecular FormulaC12H20FN3O2
Molecular Weight257.31 g/mol
Exact Mass257.15
IUPAC Name1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)NCCCCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H20FN3O2/c1-12(2,3)14-6-4-5-7-16-8-9(13)10(17)15-11(16)18/h8,14H,4-7H2,1-3H3,(H,15,17,18)
InChIKeyONQCLVSLMRZUGD-UHFFFAOYSA-N
XLogP0.84
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.84
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 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione (CID 55220321) is 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione is CC(C)(C)NCCCCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is ONQCLVSLMRZUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN3O2/c1-12(2,3)14-6-4-5-7-16-8-9(13)10(17)15-11(16)18/h8,14H,4-7H2,1-3H3,(H,15,17,18).
What are the key properties of 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione?
1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 257.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylamino)butyl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 55220321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).