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

C10H15F2N3O2 — CID 136842536

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C10H15F2N3O2/c1-13-5-7-4-10(16)15-9(14-7)2-3-17-6-8(11)12/h4,8,13H,2-3,5-6H2,1H3,(H,14,15,16)
InChIKeyAKFJEUHWLUSZIP-UHFFFAOYSA-N
MW247.24 g/mol
LogP0.31
Rot. Bonds7

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 136842536) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.24 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID136842536
Molecular FormulaC10H15F2N3O2
Molecular Weight247.24 g/mol
Exact Mass247.11
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C10H15F2N3O2/c1-13-5-7-4-10(16)15-9(14-7)2-3-17-6-8(11)12/h4,8,13H,2-3,5-6H2,1H3,(H,14,15,16)
InChIKeyAKFJEUHWLUSZIP-UHFFFAOYSA-N
XLogP0.31
TPSA67.01 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 ≤ 50.31
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

2,6-Dimethyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 63794380
2-Methoxy-6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 79374899
6-(Aminomethyl)-2-(2,2,2-trifluoroethyl)pyrimidin-4(1H)-one
CID 135978328
4-(methylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 135978395
4-[(propan-2-ylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095368
4-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
4-[(cyclopropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095557
4-[(2-methylpropylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095568
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-[(tert-butylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095649
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
2-(1-aminoethyl)-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103119

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one (CID 136842536) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is AKFJEUHWLUSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c1-13-5-7-4-10(16)15-9(14-7)2-3-17-6-8(11)12/h4,8,13H,2-3,5-6H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 247.24 g/mol, XLogP of 0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136842536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).