4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

C10H15F2N3O2 — CID 136842530

IUPAC4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNCCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C10H15F2N3O2/c11-8(12)6-17-4-2-9-14-7(1-3-13)5-10(16)15-9/h5,8H,1-4,6,13H2,(H,14,15,16)
InChIKeyHZAGTTCFGZIRIB-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.10
Rot. Bonds7

About 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one

4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842530) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.24 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842530
Molecular FormulaC10H15F2N3O2
Molecular Weight247.24 g/mol
Exact Mass247.11
IUPAC Name4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESNCCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C10H15F2N3O2/c11-8(12)6-17-4-2-9-14-7(1-3-13)5-10(16)15-9/h5,8H,1-4,6,13H2,(H,14,15,16)
InChIKeyHZAGTTCFGZIRIB-UHFFFAOYSA-N
XLogP0.10
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136303785
4-(2-aminoethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136303914
2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-1H-pyrimidin-6-one
CID 136842422
4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842423
2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
CID 136842424
4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842425
4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842426
4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842427
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1H-pyrimidin-6-one
CID 136842428
2-[2-(2,2-difluoroethoxy)ethyl]-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842429
2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136842475
4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842476

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842530) is 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is NCCc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is HZAGTTCFGZIRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c11-8(12)6-17-4-2-9-14-7(1-3-13)5-10(16)15-9/h5,8H,1-4,6,13H2,(H,14,15,16).
What are the key properties of 4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-(2-aminoethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 247.24 g/mol, XLogP of 0.10, 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-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).