1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone

C21H21FN4O2 — CID 83275944

IUPAC1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nc(C)nc(N(C)Cc3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C21H21FN4O2/c1-13(27)16-6-10-18(11-7-16)28-21-19(23)20(24-14(2)25-21)26(3)12-15-4-8-17(22)9-5-15/h4-11H,12,23H2,1-3H3
InChIKeyULUXRZJCCJAMBY-UHFFFAOYSA-N
MW380.42 g/mol
LogP4.14
Rot. Bonds6

About 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone

1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 83275944) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID83275944
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nc(C)nc(N(C)Cc3ccc(F)cc3)c2N)cc1
InChIInChI=1S/C21H21FN4O2/c1-13(27)16-6-10-18(11-7-16)28-21-19(23)20(24-14(2)25-21)26(3)12-15-4-8-17(22)9-5-15/h4-11H,12,23H2,1-3H3
InChIKeyULUXRZJCCJAMBY-UHFFFAOYSA-N
XLogP4.14
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone (CID 83275944) is 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2nc(C)nc(N(C)Cc3ccc(F)cc3)c2N)cc1.
What is the InChIKey of 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is ULUXRZJCCJAMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-13(27)16-6-10-18(11-7-16)28-21-19(23)20(24-14(2)25-21)26(3)12-15-4-8-17(22)9-5-15/h4-11H,12,23H2,1-3H3.
What are the key properties of 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 380.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-6-[(4-fluorophenyl)methyl-methylamino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 83275944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).