4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine

C17H16ClF2N3O — CID 71462085

IUPAC4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
SMILESFc1cc(-c2nc3c(c(N4CCOCC4)n2)CCC3)c(F)cc1Cl
InChIInChI=1S/C17H16ClF2N3O/c18-12-9-13(19)11(8-14(12)20)16-21-15-3-1-2-10(15)17(22-16)23-4-6-24-7-5-23/h8-9H,1-7H2
InChIKeyOWSGPEZXAIWLAK-UHFFFAOYSA-N
MW351.78 g/mol
LogP3.40
Rot. Bonds2

About 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine

4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine (PubChem CID 71462085) has the molecular formula C17H16ClF2N3O and a molecular weight of 351.78 g/mol. Its IUPAC name is 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
PubChem CID71462085
Molecular FormulaC17H16ClF2N3O
Molecular Weight351.78 g/mol
Exact Mass351.09
IUPAC Name4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine
SMILESFc1cc(-c2nc3c(c(N4CCOCC4)n2)CCC3)c(F)cc1Cl
InChIInChI=1S/C17H16ClF2N3O/c18-12-9-13(19)11(8-14(12)20)16-21-15-3-1-2-10(15)17(22-16)23-4-6-24-7-5-23/h8-9H,1-7H2
InChIKeyOWSGPEZXAIWLAK-UHFFFAOYSA-N
XLogP3.40
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine (CID 71462085) is 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine is Fc1cc(-c2nc3c(c(N4CCOCC4)n2)CCC3)c(F)cc1Cl.
What is the InChIKey of 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine?
The InChIKey is OWSGPEZXAIWLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O/c18-12-9-13(19)11(8-14(12)20)16-21-15-3-1-2-10(15)17(22-16)23-4-6-24-7-5-23/h8-9H,1-7H2.
What are the key properties of 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine?
4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine has a molecular weight of 351.78 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2,5-difluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 71462085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).