N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine

C18H22FN3O — CID 66954708

IUPACN-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine
SMILESCC1(C)CC(CNc2cccc(-c3ccnc(F)c3)n2)CCO1
InChIInChI=1S/C18H22FN3O/c1-18(2)11-13(7-9-23-18)12-21-17-5-3-4-15(22-17)14-6-8-20-16(19)10-14/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,21,22)
InChIKeyXZCSOOQYQDBBFT-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.90
Rot. Bonds4

About N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine

N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine (PubChem CID 66954708) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine
PubChem CID66954708
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC NameN-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine
SMILESCC1(C)CC(CNc2cccc(-c3ccnc(F)c3)n2)CCO1
InChIInChI=1S/C18H22FN3O/c1-18(2)11-13(7-9-23-18)12-21-17-5-3-4-15(22-17)14-6-8-20-16(19)10-14/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,21,22)
InChIKeyXZCSOOQYQDBBFT-UHFFFAOYSA-N
XLogP3.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine?
The IUPAC name of N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine (CID 66954708) is N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine.
What is the SMILES notation for N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine?
The canonical SMILES for N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine is CC1(C)CC(CNc2cccc(-c3ccnc(F)c3)n2)CCO1.
What is the InChIKey of N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine?
The InChIKey is XZCSOOQYQDBBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-18(2)11-13(7-9-23-18)12-21-17-5-3-4-15(22-17)14-6-8-20-16(19)10-14/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,21,22).
What are the key properties of N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine?
N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine has a molecular weight of 315.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyloxan-4-yl)methyl]-6-(2-fluoro-4-pyridinyl)pyridin-2-amine is sourced from PubChem (CID 66954708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).