3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol

C20H25FN4O3 — CID 126561497

IUPAC3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol
SMILESCOCc1cccc(-c2cnc(N3CCC(=NOCCCO)CC3)nc2)c1F
InChIInChI=1S/C20H25FN4O3/c1-27-14-15-4-2-5-18(19(15)21)16-12-22-20(23-13-16)25-8-6-17(7-9-25)24-28-11-3-10-26/h2,4-5,12-13,26H,3,6-11,14H2,1H3
InChIKeyZCCKUEGNTDJLPD-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.78
Rot. Bonds8

About 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol

3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol (PubChem CID 126561497) has the molecular formula C20H25FN4O3 and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol.

Molecular Properties

Compound Name3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol
PubChem CID126561497
Molecular FormulaC20H25FN4O3
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol
SMILESCOCc1cccc(-c2cnc(N3CCC(=NOCCCO)CC3)nc2)c1F
InChIInChI=1S/C20H25FN4O3/c1-27-14-15-4-2-5-18(19(15)21)16-12-22-20(23-13-16)25-8-6-17(7-9-25)24-28-11-3-10-26/h2,4-5,12-13,26H,3,6-11,14H2,1H3
InChIKeyZCCKUEGNTDJLPD-UHFFFAOYSA-N
XLogP2.78
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol?
The IUPAC name of 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol (CID 126561497) is 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol.
What is the SMILES notation for 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol?
The canonical SMILES for 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol is COCc1cccc(-c2cnc(N3CCC(=NOCCCO)CC3)nc2)c1F.
What is the InChIKey of 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol?
The InChIKey is ZCCKUEGNTDJLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3/c1-27-14-15-4-2-5-18(19(15)21)16-12-22-20(23-13-16)25-8-6-17(7-9-25)24-28-11-3-10-26/h2,4-5,12-13,26H,3,6-11,14H2,1H3.
What are the key properties of 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol?
3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol has a molecular weight of 388.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[2-fluoro-3-(methoxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxypropan-1-ol is sourced from PubChem (CID 126561497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).