2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione

C15H18FN3O2 — CID 79487087

IUPAC2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
SMILESCC(C)(C)C(N)C1=NC(=O)C(c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C15H18FN3O2/c1-15(2,3)11(17)12-18-13(20)10(14(21)19-12)8-4-6-9(16)7-5-8/h4-7,10-11H,17H2,1-3H3,(H,18,19,20,21)
InChIKeyBOSPBEMSBNTQCU-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.34
Rot. Bonds2

About 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione

2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione (PubChem CID 79487087) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
PubChem CID79487087
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione
SMILESCC(C)(C)C(N)C1=NC(=O)C(c2ccc(F)cc2)C(=O)N1
InChIInChI=1S/C15H18FN3O2/c1-15(2,3)11(17)12-18-13(20)10(14(21)19-12)8-4-6-9(16)7-5-8/h4-7,10-11H,17H2,1-3H3,(H,18,19,20,21)
InChIKeyBOSPBEMSBNTQCU-UHFFFAOYSA-N
XLogP1.34
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione (CID 79487087) is 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione is CC(C)(C)C(N)C1=NC(=O)C(c2ccc(F)cc2)C(=O)N1.
What is the InChIKey of 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
The InChIKey is BOSPBEMSBNTQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c1-15(2,3)11(17)12-18-13(20)10(14(21)19-12)8-4-6-9(16)7-5-8/h4-7,10-11H,17H2,1-3H3,(H,18,19,20,21).
What are the key properties of 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione?
2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione has a molecular weight of 291.33 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2,2-dimethylpropyl)-5-(4-fluorophenyl)-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79487087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).