[3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol

C17H20ClN3O — CID 56867954

IUPAC[3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol
SMILESOCC1(Cc2cccc(Cl)c2)CCCN(c2ncccn2)C1
InChIInChI=1S/C17H20ClN3O/c18-15-5-1-4-14(10-15)11-17(13-22)6-2-9-21(12-17)16-19-7-3-8-20-16/h1,3-5,7-8,10,22H,2,6,9,11-13H2
InChIKeyFXMCEQFEKZACMV-UHFFFAOYSA-N
MW317.82 g/mol
LogP2.95
Rot. Bonds4

About [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol

[3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol (PubChem CID 56867954) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol.

Molecular Properties

Compound Name[3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol
PubChem CID56867954
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name[3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol
SMILESOCC1(Cc2cccc(Cl)c2)CCCN(c2ncccn2)C1
InChIInChI=1S/C17H20ClN3O/c18-15-5-1-4-14(10-15)11-17(13-22)6-2-9-21(12-17)16-19-7-3-8-20-16/h1,3-5,7-8,10,22H,2,6,9,11-13H2
InChIKeyFXMCEQFEKZACMV-UHFFFAOYSA-N
XLogP2.95
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol?
The IUPAC name of [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol (CID 56867954) is [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol.
What is the SMILES notation for [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol?
The canonical SMILES for [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol is OCC1(Cc2cccc(Cl)c2)CCCN(c2ncccn2)C1.
What is the InChIKey of [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol?
The InChIKey is FXMCEQFEKZACMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c18-15-5-1-4-14(10-15)11-17(13-22)6-2-9-21(12-17)16-19-7-3-8-20-16/h1,3-5,7-8,10,22H,2,6,9,11-13H2.
What are the key properties of [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol?
[3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol has a molecular weight of 317.82 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chlorophenyl)methyl]-1-pyrimidin-2-ylpiperidin-3-yl]methanol is sourced from PubChem (CID 56867954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).