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

C10H13F4N3O2 — CID 136890489

IUPAC4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESNCCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C10H13F4N3O2/c11-9(12)10(13,14)5-19-4-7-16-6(1-2-15)3-8(18)17-7/h3,9H,1-2,4-5,15H2,(H,16,17,18)
InChIKeyLSRCOHXMJMMOFF-UHFFFAOYSA-N
MW283.22 g/mol
LogP0.69
Rot. Bonds7

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

4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890489) has the molecular formula C10H13F4N3O2 and a molecular weight of 283.22 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890489
Molecular FormulaC10H13F4N3O2
Molecular Weight283.22 g/mol
Exact Mass283.09
IUPAC Name4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESNCCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1
InChIInChI=1S/C10H13F4N3O2/c11-9(12)10(13,14)5-19-4-7-16-6(1-2-15)3-8(18)17-7/h3,9H,1-2,4-5,15H2,(H,16,17,18)
InChIKeyLSRCOHXMJMMOFF-UHFFFAOYSA-N
XLogP0.69
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 50.69
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

4-(2-aminoethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842529
4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842530
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
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890407
4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890408
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890422
4-(2-methylpropyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890458

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890489) is 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is NCCc1cc(=O)[nH]c(COCC(F)(F)C(F)F)n1.
What is the InChIKey of 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is LSRCOHXMJMMOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F4N3O2/c11-9(12)10(13,14)5-19-4-7-16-6(1-2-15)3-8(18)17-7/h3,9H,1-2,4-5,15H2,(H,16,17,18).
What are the key properties of 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 283.22 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).