3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

C17H20ClN3O2 — CID 91795265

IUPAC3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCOCc3ccc(Cl)cc3)ncn2)C1
InChIInChI=1S/C17H20ClN3O2/c18-14-3-1-12(2-4-14)10-23-6-5-19-17-9-16(20-11-21-17)13-7-15(22)8-13/h1-4,9,11,13,15,22H,5-8,10H2,(H,19,20,21)
InChIKeySODGVQKPEBWXNP-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.00
Rot. Bonds7

About 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91795265) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91795265
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCCOCc3ccc(Cl)cc3)ncn2)C1
InChIInChI=1S/C17H20ClN3O2/c18-14-3-1-12(2-4-14)10-23-6-5-19-17-9-16(20-11-21-17)13-7-15(22)8-13/h1-4,9,11,13,15,22H,5-8,10H2,(H,19,20,21)
InChIKeySODGVQKPEBWXNP-UHFFFAOYSA-N
XLogP3.00
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91795265) is 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(NCCOCc3ccc(Cl)cc3)ncn2)C1.
What is the InChIKey of 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is SODGVQKPEBWXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-14-3-1-12(2-4-14)10-23-6-5-19-17-9-16(20-11-21-17)13-7-15(22)8-13/h1-4,9,11,13,15,22H,5-8,10H2,(H,19,20,21).
What are the key properties of 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 333.82 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[(4-chlorophenyl)methoxy]ethylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91795265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).