2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

C17H20ClF2N3O3 — CID 87796020

IUPAC2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(OCCCN)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H20ClF2N3O3/c1-10(2)23-16(24)14(18)15(22-17(23)25-7-3-6-21)26-9-11-4-5-12(19)8-13(11)20/h4-5,8,10H,3,6-7,9,21H2,1-2H3
InChIKeySICJBODXWAWRDO-UHFFFAOYSA-N
MW387.81 g/mol
LogP3.06
Rot. Bonds8

About 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (PubChem CID 87796020) has the molecular formula C17H20ClF2N3O3 and a molecular weight of 387.81 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
PubChem CID87796020
Molecular FormulaC17H20ClF2N3O3
Molecular Weight387.81 g/mol
Exact Mass387.12
IUPAC Name2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(OCCCN)nc(OCc2ccc(F)cc2F)c(Cl)c1=O
InChIInChI=1S/C17H20ClF2N3O3/c1-10(2)23-16(24)14(18)15(22-17(23)25-7-3-6-21)26-9-11-4-5-12(19)8-13(11)20/h4-5,8,10H,3,6-7,9,21H2,1-2H3
InChIKeySICJBODXWAWRDO-UHFFFAOYSA-N
XLogP3.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-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

5-Bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11516001
4-[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxybutanamide
CID 11531760
N-[3-[[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]propyl]acetamide
CID 11547368
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
CID 11554379
N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxyacetamide
CID 11561029
2-(2-Aminoethylamino)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11584581
5-Chloro-6-[(2,4-difluorophenyl)methoxy]-2-(4-hydroxybutoxy)-3-propan-2-ylpyrimidin-4-one
CID 11589462
2-[5-Chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethylurea
CID 11596857
N-[2-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]amino]ethyl]-2-hydroxy-2-methylpropanamide
CID 11597770
N-[2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]acetamide
CID 11625832
N-[2-[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide
CID 11633824
2-But-3-enyl-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
CID 11660680

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (CID 87796020) is 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(OCCCN)nc(OCc2ccc(F)cc2F)c(Cl)c1=O.
What is the InChIKey of 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is SICJBODXWAWRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF2N3O3/c1-10(2)23-16(24)14(18)15(22-17(23)25-7-3-6-21)26-9-11-4-5-12(19)8-13(11)20/h4-5,8,10H,3,6-7,9,21H2,1-2H3.
What are the key properties of 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 387.81 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 87796020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).