1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol

C21H19ClFN3O2 — CID 58020197

IUPAC1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol
SMILESCOc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H19ClFN3O2/c1-28-18-6-5-15(20(23)19(18)14-3-2-4-16(22)8-14)7-13-9-24-21(25-10-13)26-11-17(27)12-26/h2-6,8-10,17,27H,7,11-12H2,1H3
InChIKeyXKADHMNGBWLMGY-UHFFFAOYSA-N
MW399.85 g/mol
LogP3.72
Rot. Bonds5

About 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol

1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol (PubChem CID 58020197) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol.

Molecular Properties

Compound Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol
PubChem CID58020197
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol
SMILESCOc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H19ClFN3O2/c1-28-18-6-5-15(20(23)19(18)14-3-2-4-16(22)8-14)7-13-9-24-21(25-10-13)26-11-17(27)12-26/h2-6,8-10,17,27H,7,11-12H2,1H3
InChIKeyXKADHMNGBWLMGY-UHFFFAOYSA-N
XLogP3.72
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol?
The IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol (CID 58020197) is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol.
What is the SMILES notation for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol?
The canonical SMILES for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol is COc1ccc(Cc2cnc(N3CC(O)C3)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol?
The InChIKey is XKADHMNGBWLMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-28-18-6-5-15(20(23)19(18)14-3-2-4-16(22)8-14)7-13-9-24-21(25-10-13)26-11-17(27)12-26/h2-6,8-10,17,27H,7,11-12H2,1H3.
What are the key properties of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol?
1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol has a molecular weight of 399.85 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidin-3-ol is sourced from PubChem (CID 58020197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).