4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine

C16H18F2N6O — CID 139566319

IUPAC4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
SMILES[H]/N=C(\c1cc(N2CC(F)(F)C2)ncn1)c1cc(OC(C)C)ncc1N
InChIInChI=1S/C16H18F2N6O/c1-9(2)25-14-3-10(11(19)5-21-14)15(20)12-4-13(23-8-22-12)24-6-16(17,18)7-24/h3-5,8-9,20H,6-7,19H2,1-2H3/b20-15-
InChIKeyLKGBFSGPSXNHJU-HKWRFOASSA-N
MW348.36 g/mol
LogP2.11
Rot. Bonds5

About 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine

4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine (PubChem CID 139566319) has the molecular formula C16H18F2N6O and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine.

Molecular Properties

Compound Name4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
PubChem CID139566319
Molecular FormulaC16H18F2N6O
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine
SMILES[H]/N=C(\c1cc(N2CC(F)(F)C2)ncn1)c1cc(OC(C)C)ncc1N
InChIInChI=1S/C16H18F2N6O/c1-9(2)25-14-3-10(11(19)5-21-14)15(20)12-4-13(23-8-22-12)24-6-16(17,18)7-24/h3-5,8-9,20H,6-7,19H2,1-2H3/b20-15-
InChIKeyLKGBFSGPSXNHJU-HKWRFOASSA-N
XLogP2.11
TPSA101.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine?
The IUPAC name of 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine (CID 139566319) is 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine.
What is the SMILES notation for 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine?
The canonical SMILES for 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine is [H]/N=C(\c1cc(N2CC(F)(F)C2)ncn1)c1cc(OC(C)C)ncc1N.
What is the InChIKey of 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine?
The InChIKey is LKGBFSGPSXNHJU-HKWRFOASSA-N. The full InChI is InChI=1S/C16H18F2N6O/c1-9(2)25-14-3-10(11(19)5-21-14)15(20)12-4-13(23-8-22-12)24-6-16(17,18)7-24/h3-5,8-9,20H,6-7,19H2,1-2H3/b20-15-.
What are the key properties of 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine?
4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine has a molecular weight of 348.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,3-difluoroazetidin-1-yl)pyrimidine-4-carboximidoyl]-6-propan-2-yloxypyridin-3-amine is sourced from PubChem (CID 139566319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).