azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate

C11H12FN3O3 — CID 24761182

IUPACazanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate
SMILESO=c1cc([O-])n(Cc2ccc(F)cc2)c(=O)[nH]1.[NH4+]
InChIInChI=1S/C11H9FN2O3.H3N/c12-8-3-1-7(2-4-8)6-14-10(16)5-9(15)13-11(14)17;/h1-5,16H,6H2,(H,13,15,17);1H3
InChIKeyIRJSLNSBERAFFS-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.17
Rot. Bonds2

About azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate

azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate (PubChem CID 24761182) has the molecular formula C11H12FN3O3 and a molecular weight of 253.23 g/mol. Its IUPAC name is azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Nameazanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate
PubChem CID24761182
Molecular FormulaC11H12FN3O3
Molecular Weight253.23 g/mol
Exact Mass253.09
IUPAC Nameazanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate
SMILESO=c1cc([O-])n(Cc2ccc(F)cc2)c(=O)[nH]1.[NH4+]
InChIInChI=1S/C11H9FN2O3.H3N/c12-8-3-1-7(2-4-8)6-14-10(16)5-9(15)13-11(14)17;/h1-5,16H,6H2,(H,13,15,17);1H3
InChIKeyIRJSLNSBERAFFS-UHFFFAOYSA-N
XLogP0.17
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mavacamten
CID 117761397
3-benzyl-6-chloro-1H-pyrimidine-2,4-dione
CID 937941
6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2392273
1-benzyl-6-methylpyrimidine-2,4(1H,3H)-dione
CID 309331
6-amino-1-(2-phenylethyl)pyrimidine-2,4(1H,3H)-dione
CID 1409300
6-Phenyluracil
CID 83360
5-(Benzylamino)pyrimidine-2,4(1h,3h)-dione
CID 273579
6-Amino-1-benzyl-5-methylaminouracil
CID 726225
6-(4-phenylbutylamino)-1H-pyrimidine-2,4-dione
CID 309844
6-Chloro-3-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2143092
1-Benzyl-5-methyl-1H-pyrimidine-2,4-dione
CID 237953
1-benzylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 268726

Frequently Asked Questions

What is the IUPAC name of azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate?
The IUPAC name of azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate (CID 24761182) is azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate is O=c1cc([O-])n(Cc2ccc(F)cc2)c(=O)[nH]1.[NH4+].
What is the InChIKey of azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate?
The InChIKey is IRJSLNSBERAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3.H3N/c12-8-3-1-7(2-4-8)6-14-10(16)5-9(15)13-11(14)17;/h1-5,16H,6H2,(H,13,15,17);1H3.
What are the key properties of azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate?
azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 253.23 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-[(4-fluorophenyl)methyl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 24761182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).