3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione

C11H10FN3O2 — CID 178073630

IUPAC3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione
SMILESNc1ccc(Cn2c(=O)[nH]cc(F)c2=O)cc1
InChIInChI=1S/C11H10FN3O2/c12-9-5-14-11(17)15(10(9)16)6-7-1-3-8(13)4-2-7/h1-5H,6,13H2,(H,14,17)
InChIKeyJAAWJMNNVUGGNU-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.31
Rot. Bonds2

About 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione

3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione (PubChem CID 178073630) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione
PubChem CID178073630
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione
SMILESNc1ccc(Cn2c(=O)[nH]cc(F)c2=O)cc1
InChIInChI=1S/C11H10FN3O2/c12-9-5-14-11(17)15(10(9)16)6-7-1-3-8(13)4-2-7/h1-5H,6,13H2,(H,14,17)
InChIKeyJAAWJMNNVUGGNU-UHFFFAOYSA-N
XLogP0.31
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Mavacamten
CID 117761397
1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione
CID 309331
N-((Acetylamino)(4-(dimethylamino)phenyl)methyl)acetamide
CID 853046
5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione
CID 273579
2-(2,5-dioxoimidazolidin-1-yl)-N-(p-tolyl)acetamide
CID 2162395
1-Benzyluracil
CID 237962
6-Amino-1-benzyluracil
CID 250746
3-ethyl-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione
CID 10107347
1-(1-Acetylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24899524
(E)-N-[[4-(diethylamino)phenyl]-[[(E)-3-phenylprop-2-enoyl]amino]methyl]-3-phenylprop-2-enamide
CID 71451971
N,N'-((4-(diethylamino)phenyl)methylene)dipentanamide
CID 71451973
6-Amino-3-benzyl-1-(4-fluorophenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2822870

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione (CID 178073630) is 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione is Nc1ccc(Cn2c(=O)[nH]cc(F)c2=O)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione?
The InChIKey is JAAWJMNNVUGGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c12-9-5-14-11(17)15(10(9)16)6-7-1-3-8(13)4-2-7/h1-5H,6,13H2,(H,14,17).
What are the key properties of 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione?
3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione has a molecular weight of 235.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyl]-5-fluoro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 178073630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).