5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione

C8H12FN3O2 — CID 80550921

IUPAC5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione
SMILESCC(C)NCC1=NC(=O)C(F)C(=O)N1
InChIInChI=1S/C8H12FN3O2/c1-4(2)10-3-5-11-7(13)6(9)8(14)12-5/h4,6,10H,3H2,1-2H3,(H,11,12,13,14)
InChIKeyDWKMAIOLCBWFLC-UHFFFAOYSA-N
MW201.20 g/mol
LogP-0.62
Rot. Bonds3

About 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione

5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione (PubChem CID 80550921) has the molecular formula C8H12FN3O2 and a molecular weight of 201.20 g/mol. Its IUPAC name is 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione
PubChem CID80550921
Molecular FormulaC8H12FN3O2
Molecular Weight201.20 g/mol
Exact Mass201.09
IUPAC Name5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione
SMILESCC(C)NCC1=NC(=O)C(F)C(=O)N1
InChIInChI=1S/C8H12FN3O2/c1-4(2)10-3-5-11-7(13)6(9)8(14)12-5/h4,6,10H,3H2,1-2H3,(H,11,12,13,14)
InChIKeyDWKMAIOLCBWFLC-UHFFFAOYSA-N
XLogP-0.62
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 5-0.62
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

5-amino-2-(trifluoromethyl)-1H-pyrimidine-4,6-dione
CID 78175998
2-(2-Aminoethyl)-5-fluoro-1,4,5,6-tetrahydropyrimidine-4,6-dione
CID 80550490
2-(2-aminobutyl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550492
2-(1-aminopropyl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550601
2-(1-aminobutyl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550666
2-(1-amino-2-methylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550695
2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione
CID 80550724
5-fluoro-2-(piperazin-1-ylmethyl)-1H-pyrimidine-4,6-dione
CID 80550791
5-fluoro-2-(1-piperazin-1-ylethyl)-1H-pyrimidine-4,6-dione
CID 80550817
5-fluoro-2-(1-piperazin-1-ylpropyl)-1H-pyrimidine-4,6-dione
CID 80550838
5-fluoro-2-piperidin-2-yl-1H-pyrimidine-4,6-dione
CID 80550852
5-fluoro-2-[2-(methylamino)ethyl]-1H-pyrimidine-4,6-dione
CID 80550862

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione (CID 80550921) is 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione is CC(C)NCC1=NC(=O)C(F)C(=O)N1.
What is the InChIKey of 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione?
The InChIKey is DWKMAIOLCBWFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN3O2/c1-4(2)10-3-5-11-7(13)6(9)8(14)12-5/h4,6,10H,3H2,1-2H3,(H,11,12,13,14).
What are the key properties of 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione?
5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione has a molecular weight of 201.20 g/mol, XLogP of -0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80550921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).