2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid

C18H21N3O3 — CID 110097898

IUPAC2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cnc(CN2CCC(CO)CC2)nc1
InChIInChI=1S/C18H21N3O3/c22-12-13-5-7-21(8-6-13)11-17-19-9-14(10-20-17)15-3-1-2-4-16(15)18(23)24/h1-4,9-10,13,22H,5-8,11-12H2,(H,23,24)
InChIKeyKUOYEHBWGORFAW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.05
Rot. Bonds5

About 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid

2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid (PubChem CID 110097898) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid
PubChem CID110097898
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cnc(CN2CCC(CO)CC2)nc1
InChIInChI=1S/C18H21N3O3/c22-12-13-5-7-21(8-6-13)11-17-19-9-14(10-20-17)15-3-1-2-4-16(15)18(23)24/h1-4,9-10,13,22H,5-8,11-12H2,(H,23,24)
InChIKeyKUOYEHBWGORFAW-UHFFFAOYSA-N
XLogP2.05
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid
CID 110097873
2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097255
2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 125007773
2-[2-[[2-hydroxyethyl(methyl)amino]methyl]pyrimidin-5-yl]benzoic acid
CID 127245220
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 43477735
6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyridazine-3-carboxylic acid
CID 175421991
acetylene;2-phenylbenzoic acid
CID 67726329
5-deuterio-2-phenylbenzoic acid
CID 101387079
[1-[5-(2-bromophenyl)pyrimidin-2-yl]pyrrolidin-3-yl]methanol
CID 116976620
2-[4-(2H-triazol-4-yl)phenyl]benzoic acid
CID 174755890
2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid
CID 95527694

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid (CID 110097898) is 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid is O=C(O)c1ccccc1-c1cnc(CN2CCC(CO)CC2)nc1.
What is the InChIKey of 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid?
The InChIKey is KUOYEHBWGORFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-12-13-5-7-21(8-6-13)11-17-19-9-14(10-20-17)15-3-1-2-4-16(15)18(23)24/h1-4,9-10,13,22H,5-8,11-12H2,(H,23,24).
What are the key properties of 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid?
2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 110097898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).