3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol

C18H22FN3O — CID 91795387

IUPAC3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(NCCCc2ccc(F)cc2)cc(C2CC(O)C2)n1
InChIInChI=1S/C18H22FN3O/c1-12-21-17(14-9-16(23)10-14)11-18(22-12)20-8-2-3-13-4-6-15(19)7-5-13/h4-7,11,14,16,23H,2-3,8-10H2,1H3,(H,20,21,22)
InChIKeyCJUDKUFSBLXDEM-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.21
Rot. Bonds6

About 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol

3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91795387) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91795387
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol
SMILESCc1nc(NCCCc2ccc(F)cc2)cc(C2CC(O)C2)n1
InChIInChI=1S/C18H22FN3O/c1-12-21-17(14-9-16(23)10-14)11-18(22-12)20-8-2-3-13-4-6-15(19)7-5-13/h4-7,11,14,16,23H,2-3,8-10H2,1H3,(H,20,21,22)
InChIKeyCJUDKUFSBLXDEM-UHFFFAOYSA-N
XLogP3.21
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol (CID 91795387) is 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol is Cc1nc(NCCCc2ccc(F)cc2)cc(C2CC(O)C2)n1.
What is the InChIKey of 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is CJUDKUFSBLXDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-12-21-17(14-9-16(23)10-14)11-18(22-12)20-8-2-3-13-4-6-15(19)7-5-13/h4-7,11,14,16,23H,2-3,8-10H2,1H3,(H,20,21,22).
What are the key properties of 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 315.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(4-fluorophenyl)propylamino]-2-methylpyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91795387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).