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

C9H11F4N3O2 — CID 103477021

IUPAC5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESNCc1cnc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C9H11F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-2-5(1-14)7(17)16-6/h2,8H,1,3-4,14H2,(H,15,16,17)
InChIKeyLSJAAMXDXABXTP-UHFFFAOYSA-N
MW269.20 g/mol
LogP0.65
Rot. Bonds6

About 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 103477021) has the molecular formula C9H11F4N3O2 and a molecular weight of 269.20 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID103477021
Molecular FormulaC9H11F4N3O2
Molecular Weight269.20 g/mol
Exact Mass269.08
IUPAC Name5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESNCc1cnc(COCC(F)(F)C(F)F)[nH]c1=O
InChIInChI=1S/C9H11F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-2-5(1-14)7(17)16-6/h2,8H,1,3-4,14H2,(H,15,16,17)
InChIKeyLSJAAMXDXABXTP-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

5-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151251
5-(aminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103151252
2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473450
6-oxo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 103477018
6-oxo-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-5-carbonitrile
CID 103477019
5-(aminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103477020
5-(hydroxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 114204906
2-[2-(2,2-difluoroethoxy)ethyl]-5-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 114206255
4-amino-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136967808
2-(ethoxymethyl)-5-methyl-1H-pyrimidin-6-one
CID 151093895
5-(aminomethyl)-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 82503148
5-(aminomethyl)-2-(1-ethoxyethyl)-1H-pyrimidin-6-one
CID 104189947

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 103477021) is 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is NCc1cnc(COCC(F)(F)C(F)F)[nH]c1=O.
What is the InChIKey of 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is LSJAAMXDXABXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F4N3O2/c10-8(11)9(12,13)4-18-3-6-15-2-5(1-14)7(17)16-6/h2,8H,1,3-4,14H2,(H,15,16,17).
What are the key properties of 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-(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 5-(aminomethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 103477021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).