2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline

C18H23FN4O2 — CID 86781541

IUPAC2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2cnc(N3CCOCC3)nc2)c(F)c1
InChIInChI=1S/C18H23FN4O2/c1-13(2)25-15-3-4-17(16(19)9-15)20-10-14-11-21-18(22-12-14)23-5-7-24-8-6-23/h3-4,9,11-13,20H,5-8,10H2,1-2H3
InChIKeyXCVKNJIBZRLPQY-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.85
Rot. Bonds6

About 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline

2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline (PubChem CID 86781541) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline
PubChem CID86781541
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2cnc(N3CCOCC3)nc2)c(F)c1
InChIInChI=1S/C18H23FN4O2/c1-13(2)25-15-3-4-17(16(19)9-15)20-10-14-11-21-18(22-12-14)23-5-7-24-8-6-23/h3-4,9,11-13,20H,5-8,10H2,1-2H3
InChIKeyXCVKNJIBZRLPQY-UHFFFAOYSA-N
XLogP2.85
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline (CID 86781541) is 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCc2cnc(N3CCOCC3)nc2)c(F)c1.
What is the InChIKey of 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is XCVKNJIBZRLPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-13(2)25-15-3-4-17(16(19)9-15)20-10-14-11-21-18(22-12-14)23-5-7-24-8-6-23/h3-4,9,11-13,20H,5-8,10H2,1-2H3.
What are the key properties of 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline?
2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 346.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 86781541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).