5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one

C8H10F3N3O2 — CID 103241910

IUPAC5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESNc1c(OCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)2-1-3-16-7-5(12)6(15)13-4-14-7/h4H,1-3,12H2,(H,13,14,15)
InChIKeyPUDHTLDRJAZZFZ-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.07
Rot. Bonds4

About 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one

5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (PubChem CID 103241910) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
PubChem CID103241910
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESNc1c(OCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)2-1-3-16-7-5(12)6(15)13-4-14-7/h4H,1-3,12H2,(H,13,14,15)
InChIKeyPUDHTLDRJAZZFZ-UHFFFAOYSA-N
XLogP1.07
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (CID 103241910) is 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is Nc1c(OCCCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The InChIKey is PUDHTLDRJAZZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)2-1-3-16-7-5(12)6(15)13-4-14-7/h4H,1-3,12H2,(H,13,14,15).
What are the key properties of 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one has a molecular weight of 237.18 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).