3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol

C10H13ClFN3O — CID 79075260

IUPAC3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1nc(Cl)ncc1F
InChIInChI=1S/C10H13ClFN3O/c1-15(5-6-2-7(16)3-6)9-8(12)4-13-10(11)14-9/h4,6-7,16H,2-3,5H2,1H3
InChIKeyVRJPKXQNMOXHEN-UHFFFAOYSA-N
MW245.68 g/mol
LogP1.48
Rot. Bonds3

About 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol

3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol (PubChem CID 79075260) has the molecular formula C10H13ClFN3O and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol
PubChem CID79075260
Molecular FormulaC10H13ClFN3O
Molecular Weight245.68 g/mol
Exact Mass245.07
IUPAC Name3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol
SMILESCN(CC1CC(O)C1)c1nc(Cl)ncc1F
InChIInChI=1S/C10H13ClFN3O/c1-15(5-6-2-7(16)3-6)9-8(12)4-13-10(11)14-9/h4,6-7,16H,2-3,5H2,1H3
InChIKeyVRJPKXQNMOXHEN-UHFFFAOYSA-N
XLogP1.48
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol (CID 79075260) is 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol is CN(CC1CC(O)C1)c1nc(Cl)ncc1F.
What is the InChIKey of 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol?
The InChIKey is VRJPKXQNMOXHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O/c1-15(5-6-2-7(16)3-6)9-8(12)4-13-10(11)14-9/h4,6-7,16H,2-3,5H2,1H3.
What are the key properties of 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol?
3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol has a molecular weight of 245.68 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-5-fluoropyrimidin-4-yl)-methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 79075260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).