4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one

C16H16Cl2FN3O2 — CID 137128905

IUPAC4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one
SMILESC=C(C)C(N)(F)c1nc(CO)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2FN3O2/c1-8(2)16(19,20)14-10(15(24)22-13(7-23)21-14)5-9-3-4-11(17)12(18)6-9/h3-4,6,23H,1,5,7,20H2,2H3,(H,21,22,24)
InChIKeyIWXQKAOPWUPPEA-UHFFFAOYSA-N
MW372.23 g/mol
LogP2.82
Rot. Bonds5

About 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one

4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one (PubChem CID 137128905) has the molecular formula C16H16Cl2FN3O2 and a molecular weight of 372.23 g/mol. Its IUPAC name is 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one
PubChem CID137128905
Molecular FormulaC16H16Cl2FN3O2
Molecular Weight372.23 g/mol
Exact Mass371.06
IUPAC Name4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one
SMILESC=C(C)C(N)(F)c1nc(CO)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H16Cl2FN3O2/c1-8(2)16(19,20)14-10(15(24)22-13(7-23)21-14)5-9-3-4-11(17)12(18)6-9/h3-4,6,23H,1,5,7,20H2,2H3,(H,21,22,24)
InChIKeyIWXQKAOPWUPPEA-UHFFFAOYSA-N
XLogP2.82
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-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

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one (CID 137128905) is 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one is C=C(C)C(N)(F)c1nc(CO)[nH]c(=O)c1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one?
The InChIKey is IWXQKAOPWUPPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FN3O2/c1-8(2)16(19,20)14-10(15(24)22-13(7-23)21-14)5-9-3-4-11(17)12(18)6-9/h3-4,6,23H,1,5,7,20H2,2H3,(H,21,22,24).
What are the key properties of 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one?
4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one has a molecular weight of 372.23 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-fluoro-2-methylprop-2-enyl)-5-[(3,4-dichlorophenyl)methyl]-2-(hydroxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137128905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).