[1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate

C17H16ClN3O2 — CID 165396877

IUPAC[1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate
SMILESO=C(OC1CN(c2nc(Cl)c3c(n2)CCC3)C1)c1ccccc1
InChIInChI=1S/C17H16ClN3O2/c18-15-13-7-4-8-14(13)19-17(20-15)21-9-12(10-21)23-16(22)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeySXDXZECYTKCJBI-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.66
Rot. Bonds3

About [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate

[1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate (PubChem CID 165396877) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate.

Molecular Properties

Compound Name[1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate
PubChem CID165396877
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name[1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate
SMILESO=C(OC1CN(c2nc(Cl)c3c(n2)CCC3)C1)c1ccccc1
InChIInChI=1S/C17H16ClN3O2/c18-15-13-7-4-8-14(13)19-17(20-15)21-9-12(10-21)23-16(22)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
InChIKeySXDXZECYTKCJBI-UHFFFAOYSA-N
XLogP2.66
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate?
The IUPAC name of [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate (CID 165396877) is [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate.
What is the SMILES notation for [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate?
The canonical SMILES for [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate is O=C(OC1CN(c2nc(Cl)c3c(n2)CCC3)C1)c1ccccc1.
What is the InChIKey of [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate?
The InChIKey is SXDXZECYTKCJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-15-13-7-4-8-14(13)19-17(20-15)21-9-12(10-21)23-16(22)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2.
What are the key properties of [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate?
[1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate has a molecular weight of 329.79 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)azetidin-3-yl] benzoate is sourced from PubChem (CID 165396877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).