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

C12H19F2N3O3 — CID 136842550

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one
SMILESCOCCNCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C12H19F2N3O3/c1-19-5-3-15-7-9-6-12(18)17-11(16-9)2-4-20-8-10(13)14/h6,10,15H,2-5,7-8H2,1H3,(H,16,17,18)
InChIKeyUJMAKHPJRPXFDZ-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.33
Rot. Bonds10

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 136842550) has the molecular formula C12H19F2N3O3 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one
PubChem CID136842550
Molecular FormulaC12H19F2N3O3
Molecular Weight291.30 g/mol
Exact Mass291.14
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one
SMILESCOCCNCc1cc(=O)[nH]c(CCOCC(F)F)n1
InChIInChI=1S/C12H19F2N3O3/c1-19-5-3-15-7-9-6-12(18)17-11(16-9)2-4-20-8-10(13)14/h6,10,15H,2-5,7-8H2,1H3,(H,16,17,18)
InChIKeyUJMAKHPJRPXFDZ-UHFFFAOYSA-N
XLogP0.33
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[4-(3,3,3-trifluoropropyl)morpholin-2-yl]-1H-pyrimidin-6-one
CID 136844331
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-[(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
4-[(propan-2-ylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283594
4-[(2-methoxyethylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283607
4-(methylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283618
4-(ethylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283621

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one (CID 136842550) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one is COCCNCc1cc(=O)[nH]c(CCOCC(F)F)n1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is UJMAKHPJRPXFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O3/c1-19-5-3-15-7-9-6-12(18)17-11(16-9)2-4-20-8-10(13)14/h6,10,15H,2-5,7-8H2,1H3,(H,16,17,18).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 291.30 g/mol, XLogP of 0.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-[(2-methoxyethylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).