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

C8H9F4N3O2 — CID 136890394

IUPAC4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C8H9F4N3O2/c9-7(10)8(11,12)3-17-2-5-14-4(13)1-6(16)15-5/h1,7H,2-3H2,(H3,13,14,15,16)
InChIKeyAJVCCFFPTAHZDU-UHFFFAOYSA-N
MW255.17 g/mol
LogP0.77
Rot. Bonds5

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

4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890394) has the molecular formula C8H9F4N3O2 and a molecular weight of 255.17 g/mol. Its IUPAC name is 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890394
Molecular FormulaC8H9F4N3O2
Molecular Weight255.17 g/mol
Exact Mass255.06
IUPAC Name4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C8H9F4N3O2/c9-7(10)8(11,12)3-17-2-5-14-4(13)1-6(16)15-5/h1,7H,2-3H2,(H3,13,14,15,16)
InChIKeyAJVCCFFPTAHZDU-UHFFFAOYSA-N
XLogP0.77
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 50.77
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-methyl-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 103240403
2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473450
2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473451
4-hydroxy-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473467
4-hydroxy-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 103473468
5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 103473504
4-hydroxy-5-iodo-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 113819707
4-amino-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842412
4-amino-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842413
4-amino-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890393
4-amino-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890395
4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890402

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890394) is 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is AJVCCFFPTAHZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N3O2/c9-7(10)8(11,12)3-17-2-5-14-4(13)1-6(16)15-5/h1,7H,2-3H2,(H3,13,14,15,16).
What are the key properties of 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 255.17 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).