2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C17H15FN4O2 — CID 174473014

IUPAC2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCOc2cccc(F)c2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C17H15FN4O2/c1-22-16(23)10-15(12-5-7-19-8-6-12)21-17(22)20-11-24-14-4-2-3-13(18)9-14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyDJBJFVFCFBQJKC-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.43
Rot. Bonds5

About 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 174473014) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID174473014
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCOc2cccc(F)c2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C17H15FN4O2/c1-22-16(23)10-15(12-5-7-19-8-6-12)21-17(22)20-11-24-14-4-2-3-13(18)9-14/h2-10H,11H2,1H3,(H,20,21)
InChIKeyDJBJFVFCFBQJKC-UHFFFAOYSA-N
XLogP2.43
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 174473014) is 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCOc2cccc(F)c2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is DJBJFVFCFBQJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-22-16(23)10-15(12-5-7-19-8-6-12)21-17(22)20-11-24-14-4-2-3-13(18)9-14/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 326.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenoxy)methylamino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 174473014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).