1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone

C20H21Cl2N3O — CID 89112322

IUPAC1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1CC(c2cc(Cl)nc(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C20H21Cl2N3O/c21-16-8-4-3-7-15(16)20-23-17(10-18(22)24-20)14-11-25(12-14)19(26)9-13-5-1-2-6-13/h3-4,7-8,10,13-14H,1-2,5-6,9,11-12H2
InChIKeyREHXEOUDAAIAHE-UHFFFAOYSA-N
MW390.31 g/mol
LogP4.96
Rot. Bonds4

About 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone

1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone (PubChem CID 89112322) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone
PubChem CID89112322
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC Name1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1CC(c2cc(Cl)nc(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C20H21Cl2N3O/c21-16-8-4-3-7-15(16)20-23-17(10-18(22)24-20)14-11-25(12-14)19(26)9-13-5-1-2-6-13/h3-4,7-8,10,13-14H,1-2,5-6,9,11-12H2
InChIKeyREHXEOUDAAIAHE-UHFFFAOYSA-N
XLogP4.96
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone (CID 89112322) is 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)N1CC(c2cc(Cl)nc(-c3ccccc3Cl)n2)C1.
What is the InChIKey of 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone?
The InChIKey is REHXEOUDAAIAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c21-16-8-4-3-7-15(16)20-23-17(10-18(22)24-20)14-11-25(12-14)19(26)9-13-5-1-2-6-13/h3-4,7-8,10,13-14H,1-2,5-6,9,11-12H2.
What are the key properties of 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone?
1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone has a molecular weight of 390.31 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-chloro-2-(2-chlorophenyl)pyrimidin-4-yl]azetidin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 89112322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).