2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

C12H19F2N3O2 — CID 136842542

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)NCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C12H19F2N3O2/c1-8(2)15-6-9-5-12(18)17-11(16-9)3-4-19-7-10(13)14/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17,18)
InChIKeyQLRVKOYPMYINRZ-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.09
Rot. Bonds8

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 136842542) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID136842542
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)NCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C12H19F2N3O2/c1-8(2)15-6-9-5-12(18)17-11(16-9)3-4-19-7-10(13)14/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17,18)
InChIKeyQLRVKOYPMYINRZ-UHFFFAOYSA-N
XLogP1.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.09
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

N-(1-(6-Methyl-4-oxo-1,4-dihydropyrimidin-2-yl)ethyl)acetamide
CID 136245430
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
2-(1-aminoethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136103137
2-[(cyclopropylamino)methyl]-4-(difluoromethyl)-1H-pyrimidin-6-one
CID 136103273

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (CID 136842542) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is CC(C)NCc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is QLRVKOYPMYINRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c1-8(2)15-6-9-5-12(18)17-11(16-9)3-4-19-7-10(13)14/h5,8,10,15H,3-4,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 275.30 g/mol, XLogP of 1.09, 8 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-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).