4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol

C18H23FN4O — CID 126808777

IUPAC4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol
SMILESCc1cc(CNC(C)c2cc(F)ccc2O)nc(N2CCCC2)n1
InChIInChI=1S/C18H23FN4O/c1-12-9-15(22-18(21-12)23-7-3-4-8-23)11-20-13(2)16-10-14(19)5-6-17(16)24/h5-6,9-10,13,20,24H,3-4,7-8,11H2,1-2H3
InChIKeyLOEKKZGVNIOOIA-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.08
Rot. Bonds5

About 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol

4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol (PubChem CID 126808777) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol
PubChem CID126808777
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol
SMILESCc1cc(CNC(C)c2cc(F)ccc2O)nc(N2CCCC2)n1
InChIInChI=1S/C18H23FN4O/c1-12-9-15(22-18(21-12)23-7-3-4-8-23)11-20-13(2)16-10-14(19)5-6-17(16)24/h5-6,9-10,13,20,24H,3-4,7-8,11H2,1-2H3
InChIKeyLOEKKZGVNIOOIA-UHFFFAOYSA-N
XLogP3.08
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol (CID 126808777) is 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol is Cc1cc(CNC(C)c2cc(F)ccc2O)nc(N2CCCC2)n1.
What is the InChIKey of 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol?
The InChIKey is LOEKKZGVNIOOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-12-9-15(22-18(21-12)23-7-3-4-8-23)11-20-13(2)16-10-14(19)5-6-17(16)24/h5-6,9-10,13,20,24H,3-4,7-8,11H2,1-2H3.
What are the key properties of 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol?
4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol has a molecular weight of 330.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 126808777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).