3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol

C15H15ClFN3O — CID 91777911

IUPAC3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCc3cccc(Cl)c3F)ncn2)C1
InChIInChI=1S/C15H15ClFN3O/c16-12-3-1-2-9(15(12)17)7-18-14-6-13(19-8-20-14)10-4-11(21)5-10/h1-3,6,8,10-11,21H,4-5,7H2,(H,18,19,20)
InChIKeyPDWFMUCJLBXLRN-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.12
Rot. Bonds4

About 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol

3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol (PubChem CID 91777911) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
PubChem CID91777911
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol
SMILESOC1CC(c2cc(NCc3cccc(Cl)c3F)ncn2)C1
InChIInChI=1S/C15H15ClFN3O/c16-12-3-1-2-9(15(12)17)7-18-14-6-13(19-8-20-14)10-4-11(21)5-10/h1-3,6,8,10-11,21H,4-5,7H2,(H,18,19,20)
InChIKeyPDWFMUCJLBXLRN-UHFFFAOYSA-N
XLogP3.12
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The IUPAC name of 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol (CID 91777911) is 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol is OC1CC(c2cc(NCc3cccc(Cl)c3F)ncn2)C1.
What is the InChIKey of 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
The InChIKey is PDWFMUCJLBXLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c16-12-3-1-2-9(15(12)17)7-18-14-6-13(19-8-20-14)10-4-11(21)5-10/h1-3,6,8,10-11,21H,4-5,7H2,(H,18,19,20).
What are the key properties of 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol?
3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol has a molecular weight of 307.76 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-chloro-2-fluorophenyl)methylamino]pyrimidin-4-yl]cyclobutan-1-ol is sourced from PubChem (CID 91777911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).