4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C11H16F3N3O2 — CID 136890500

IUPAC4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2/c1-2-3-15-5-8-4-10(18)17-9(16-8)6-19-7-11(12,13)14/h4,15H,2-3,5-7H2,1H3,(H,16,17,18)
InChIKeyANRDGBKLTNUGRD-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.35
Rot. Bonds7

About 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890500) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890500
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCCCNCc1cc(=O)[nH]c(COCC(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2/c1-2-3-15-5-8-4-10(18)17-9(16-8)6-19-7-11(12,13)14/h4,15H,2-3,5-7H2,1H3,(H,16,17,18)
InChIKeyANRDGBKLTNUGRD-UHFFFAOYSA-N
XLogP1.35
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(2-methoxyethylamino)methyl]-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095484
4-(ethylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095578
4-(propylaminomethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136095842
4-(difluoromethyl)-2-(ethylaminomethyl)-1H-pyrimidin-6-one
CID 136103314
4-[(2-methoxyethylamino)methyl]-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283607
4-(propylaminomethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136283622
N-[(6-Hydroxy-2-methylpyrimidin-4-YL)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 136662120
4-(aminomethyl)-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842531
2-[2-(2,2-difluoroethoxy)ethyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
CID 136842536
4-(ethylaminomethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842537

Frequently Asked Questions

What is the IUPAC name of 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890500) is 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CCCNCc1cc(=O)[nH]c(COCC(F)(F)F)n1.
What is the InChIKey of 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is ANRDGBKLTNUGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-2-3-15-5-8-4-10(18)17-9(16-8)6-19-7-11(12,13)14/h4,15H,2-3,5-7H2,1H3,(H,16,17,18).
What are the key properties of 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 279.26 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylaminomethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).