4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C9H11F4N3O2 — CID 136890491

IUPAC4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESNCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C9H11F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-5(2-14)1-7(17)16-6/h1,8H,2-4,14H2,(H,15,16,17)
InChIKeyZOAVYEIJPACQJP-UHFFFAOYSA-N
MW269.20 g/mol
LogP0.65
Rot. Bonds6

About 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890491) has the molecular formula C9H11F4N3O2 and a molecular weight of 269.20 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890491
Molecular FormulaC9H11F4N3O2
Molecular Weight269.20 g/mol
Exact Mass269.08
IUPAC Name4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESNCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C9H11F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-5(2-14)1-7(17)16-6/h1,8H,2-4,14H2,(H,15,16,17)
InChIKeyZOAVYEIJPACQJP-UHFFFAOYSA-N
XLogP0.65
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473450
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
4-[(2-methoxyethylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283607
N-[(6-Hydroxy-2-methylpyrimidin-4-YL)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 136662120
4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842531
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136842536
4-[(2-methoxyethylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842549
2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one
CID 136842550
4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890394
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402
4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890403
4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890404

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890491) is 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is NCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is ZOAVYEIJPACQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-5(2-14)1-7(17)16-6/h1,8H,2-4,14H2,(H,15,16,17).
What are the key properties of 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 269.20 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).