5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine

C18H22FN3O2 — CID 170925586

IUPAC5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2cnc(NCC3CCCOC3)nc2C)c(F)c1
InChIInChI=1S/C18H22FN3O2/c1-12-16(15-6-5-14(23-2)8-17(15)19)10-21-18(22-12)20-9-13-4-3-7-24-11-13/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,20,21,22)
InChIKeyZJNHCJGKKFEUED-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.44
Rot. Bonds5

About 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine

5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine (PubChem CID 170925586) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine
PubChem CID170925586
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine
SMILESCOc1ccc(-c2cnc(NCC3CCCOC3)nc2C)c(F)c1
InChIInChI=1S/C18H22FN3O2/c1-12-16(15-6-5-14(23-2)8-17(15)19)10-21-18(22-12)20-9-13-4-3-7-24-11-13/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,20,21,22)
InChIKeyZJNHCJGKKFEUED-UHFFFAOYSA-N
XLogP3.44
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine?
The IUPAC name of 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine (CID 170925586) is 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine?
The canonical SMILES for 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine is COc1ccc(-c2cnc(NCC3CCCOC3)nc2C)c(F)c1.
What is the InChIKey of 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine?
The InChIKey is ZJNHCJGKKFEUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-12-16(15-6-5-14(23-2)8-17(15)19)10-21-18(22-12)20-9-13-4-3-7-24-11-13/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3,(H,20,21,22).
What are the key properties of 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine?
5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine has a molecular weight of 331.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine is sourced from PubChem (CID 170925586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).