2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione

C13H14FN3O2 — CID 79501863

IUPAC2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
SMILESNCCCC1=NC(=O)C(c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C13H14FN3O2/c14-9-5-3-8(4-6-9)11-12(18)16-10(2-1-7-15)17-13(11)19/h3-6,11H,1-2,7,15H2,(H,16,17,18,19)
InChIKeyFXQXHBWLYNARIZ-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.70
Rot. Bonds4

About 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione

2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione (PubChem CID 79501863) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
PubChem CID79501863
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
SMILESNCCCC1=NC(=O)C(c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C13H14FN3O2/c14-9-5-3-8(4-6-9)11-12(18)16-10(2-1-7-15)17-13(11)19/h3-6,11H,1-2,7,15H2,(H,16,17,18,19)
InChIKeyFXQXHBWLYNARIZ-UHFFFAOYSA-N
XLogP0.70
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-phenylacetamide;hydrochloride
CID 49860442
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2-phenylpropanediamide
CID 10647116
2-Amino-5-phenylpyrimidine-4,6(1h,5h)-dione
CID 245619
4-(4-fluorophenyl)-3-(2-methylpropanoyl)-3,4,4a,5,6,7-hexahydro-1H-1,8-naphthyridin-2-one
CID 11427075
5-(4-Fluorophenyl)-4,6(1H,5H)-pyrimidinedione
CID 19735465
5-[(2,3-difluorophenyl)methyl]-4-methyl-2-propyl-4,5-dihydro-1H-pyrimidin-6-one
CID 59317958
2-(4-fluorophenyl)-2-(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 90947004
N-(2-amino-2-iminoethyl)-2-(3-fluorophenyl)butanediamide
CID 91405251
3-amino-4-(4-fluorophenyl)-N-[C-[1-(4-fluorophenyl)-2-iminopropyl]-N-methylcarbonimidoyl]butanamide
CID 123533913
5-phenyl-2-(trifluoromethyl)-4a,8a-dihydro-3H-quinazolin-4-one
CID 134217386
2-ethyl-4-fluoro-5-phenyl-1H-pyrimidin-6-one
CID 136459855
N-[1-(3-methyl-5-oxo-4H-1,2,4-triazin-6-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]propanamide
CID 137305652

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione (CID 79501863) is 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione is NCCCC1=NC(=O)C(c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The InChIKey is FXQXHBWLYNARIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-9-5-3-8(4-6-9)11-12(18)16-10(2-1-7-15)17-13(11)19/h3-6,11H,1-2,7,15H2,(H,16,17,18,19).
What are the key properties of 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione has a molecular weight of 263.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79501863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).