1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine

C21H27FN4O2 — CID 139029172

IUPAC1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
SMILESCOc1ccc(-c2ncnc(N3CC(N(C)CC4CCOCC4)C3)c2F)cc1
InChIInChI=1S/C21H27FN4O2/c1-25(11-15-7-9-28-10-8-15)17-12-26(13-17)21-19(22)20(23-14-24-21)16-3-5-18(27-2)6-4-16/h3-6,14-15,17H,7-13H2,1-2H3
InChIKeyUDRKPUPWKJWBOE-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.84
Rot. Bonds6

About 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine

1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine (PubChem CID 139029172) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine.

Molecular Properties

Compound Name1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
PubChem CID139029172
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine
SMILESCOc1ccc(-c2ncnc(N3CC(N(C)CC4CCOCC4)C3)c2F)cc1
InChIInChI=1S/C21H27FN4O2/c1-25(11-15-7-9-28-10-8-15)17-12-26(13-17)21-19(22)20(23-14-24-21)16-3-5-18(27-2)6-4-16/h3-6,14-15,17H,7-13H2,1-2H3
InChIKeyUDRKPUPWKJWBOE-UHFFFAOYSA-N
XLogP2.84
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine?
The IUPAC name of 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine (CID 139029172) is 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine.
What is the SMILES notation for 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine?
The canonical SMILES for 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine is COc1ccc(-c2ncnc(N3CC(N(C)CC4CCOCC4)C3)c2F)cc1.
What is the InChIKey of 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine?
The InChIKey is UDRKPUPWKJWBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-25(11-15-7-9-28-10-8-15)17-12-26(13-17)21-19(22)20(23-14-24-21)16-3-5-18(27-2)6-4-16/h3-6,14-15,17H,7-13H2,1-2H3.
What are the key properties of 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine?
1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine has a molecular weight of 386.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-6-(4-methoxyphenyl)pyrimidin-4-yl]-N-methyl-N-(oxan-4-ylmethyl)azetidin-3-amine is sourced from PubChem (CID 139029172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).