[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone

C17H19N3O2 — CID 175605734

IUPAC[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone
SMILESO=C(c1cnc(-c2cccc(CO)c2)nc1)C1CCNCC1
InChIInChI=1S/C17H19N3O2/c21-11-12-2-1-3-14(8-12)17-19-9-15(10-20-17)16(22)13-4-6-18-7-5-13/h1-3,8-10,13,18,21H,4-7,11H2
InChIKeyCTIDJXXZJMWWHT-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.82
Rot. Bonds4

About [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone

[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone (PubChem CID 175605734) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone
PubChem CID175605734
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone
SMILESO=C(c1cnc(-c2cccc(CO)c2)nc1)C1CCNCC1
InChIInChI=1S/C17H19N3O2/c21-11-12-2-1-3-14(8-12)17-19-9-15(10-20-17)16(22)13-4-6-18-7-5-13/h1-3,8-10,13,18,21H,4-7,11H2
InChIKeyCTIDJXXZJMWWHT-UHFFFAOYSA-N
XLogP1.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone?
The IUPAC name of [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone (CID 175605734) is [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone is O=C(c1cnc(-c2cccc(CO)c2)nc1)C1CCNCC1.
What is the InChIKey of [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone?
The InChIKey is CTIDJXXZJMWWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-11-12-2-1-3-14(8-12)17-19-9-15(10-20-17)16(22)13-4-6-18-7-5-13/h1-3,8-10,13,18,21H,4-7,11H2.
What are the key properties of [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone?
[2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone has a molecular weight of 297.36 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(hydroxymethyl)phenyl]pyrimidin-5-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 175605734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).