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

C12H18F3N3O2 — CID 136842541

IUPAC4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)NCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O2/c1-8(2)16-6-9-5-11(19)18-10(17-9)3-4-20-7-12(13,14)15/h5,8,16H,3-4,6-7H2,1-2H3,(H,17,18,19)
InChIKeyJEEJKVYFZKMDAR-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.39
Rot. Bonds7

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

4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842541) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842541
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCC(C)NCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1
InChIInChI=1S/C12H18F3N3O2/c1-8(2)16-6-9-5-11(19)18-10(17-9)3-4-20-7-12(13,14)15/h5,8,16H,3-4,6-7H2,1-2H3,(H,17,18,19)
InChIKeyJEEJKVYFZKMDAR-UHFFFAOYSA-N
XLogP1.39
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.39
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 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842541) is 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CC(C)NCc1cc(=O)[nH]c(CCOCC(F)(F)F)n1.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is JEEJKVYFZKMDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-8(2)16-6-9-5-11(19)18-10(17-9)3-4-20-7-12(13,14)15/h5,8,16H,3-4,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 293.29 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).