1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione

C15H17F2N3O3 — CID 3599040

IUPAC1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(NCCCO)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C15H17F2N3O3/c1-19-14(22)8-13(18-5-2-6-21)20(15(19)23)9-10-3-4-11(16)7-12(10)17/h3-4,7-8,18,21H,2,5-6,9H2,1H3
InChIKeyMIFXTRLFLUJCBF-UHFFFAOYSA-N
MW325.31 g/mol
LogP0.67
Rot. Bonds6

About 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione

1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione (PubChem CID 3599040) has the molecular formula C15H17F2N3O3 and a molecular weight of 325.31 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione
PubChem CID3599040
Molecular FormulaC15H17F2N3O3
Molecular Weight325.31 g/mol
Exact Mass325.12
IUPAC Name1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)cc(NCCCO)n(Cc2ccc(F)cc2F)c1=O
InChIInChI=1S/C15H17F2N3O3/c1-19-14(22)8-13(18-5-2-6-21)20(15(19)23)9-10-3-4-11(16)7-12(10)17/h3-4,7-8,18,21H,2,5-6,9H2,1H3
InChIKeyMIFXTRLFLUJCBF-UHFFFAOYSA-N
XLogP0.67
TPSA76.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione (CID 3599040) is 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione is Cn1c(=O)cc(NCCCO)n(Cc2ccc(F)cc2F)c1=O.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione?
The InChIKey is MIFXTRLFLUJCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3/c1-19-14(22)8-13(18-5-2-6-21)20(15(19)23)9-10-3-4-11(16)7-12(10)17/h3-4,7-8,18,21H,2,5-6,9H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione?
1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione has a molecular weight of 325.31 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-6-(3-hydroxypropylamino)-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 3599040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).