[3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C21H20FN3O4 — CID 135430653

IUPAC[3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCOCCOc1cc(-c2cc(C(=O)c3ccc(C)cc3F)ccc2O)nc(N)n1
InChIInChI=1S/C21H20FN3O4/c1-12-3-5-14(16(22)9-12)20(27)13-4-6-18(26)15(10-13)17-11-19(25-21(23)24-17)29-8-7-28-2/h3-6,9-11,26H,7-8H2,1-2H3,(H2,23,24,25)
InChIKeyPGJGMYOWNIADIA-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.14
Rot. Bonds7

About [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135430653) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135430653
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name[3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCOCCOc1cc(-c2cc(C(=O)c3ccc(C)cc3F)ccc2O)nc(N)n1
InChIInChI=1S/C21H20FN3O4/c1-12-3-5-14(16(22)9-12)20(27)13-4-6-18(26)15(10-13)17-11-19(25-21(23)24-17)29-8-7-28-2/h3-6,9-11,26H,7-8H2,1-2H3,(H2,23,24,25)
InChIKeyPGJGMYOWNIADIA-UHFFFAOYSA-N
XLogP3.14
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone 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 [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135430653) is [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is COCCOc1cc(-c2cc(C(=O)c3ccc(C)cc3F)ccc2O)nc(N)n1.
What is the InChIKey of [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is PGJGMYOWNIADIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-12-3-5-14(16(22)9-12)20(27)13-4-6-18(26)15(10-13)17-11-19(25-21(23)24-17)29-8-7-28-2/h3-6,9-11,26H,7-8H2,1-2H3,(H2,23,24,25).
What are the key properties of [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 397.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(2-methoxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135430653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).