4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid

C18H21N3O2 — CID 74231502

IUPAC4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1nccc(C2CCN(Cc3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C18H21N3O2/c1-13-19-9-6-17(20-13)15-7-10-21(11-8-15)12-14-2-4-16(5-3-14)18(22)23/h2-6,9,15H,7-8,10-12H2,1H3,(H,22,23)
InChIKeySZMZEXKDVHVYDO-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.86
Rot. Bonds4

About 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid

4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 74231502) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID74231502
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
SMILESCc1nccc(C2CCN(Cc3ccc(C(=O)O)cc3)CC2)n1
InChIInChI=1S/C18H21N3O2/c1-13-19-9-6-17(20-13)15-7-10-21(11-8-15)12-14-2-4-16(5-3-14)18(22)23/h2-6,9,15H,7-8,10-12H2,1H3,(H,22,23)
InChIKeySZMZEXKDVHVYDO-UHFFFAOYSA-N
XLogP2.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 125003047
1-(dimethylamino)-3-[4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 72939087
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124973403
4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 136549785
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
2-(azocan-1-yl)-1-[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 90650761
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
N-methyl-4-[(4-pyridin-2-ylpiperidin-1-yl)methyl]benzamide
CID 136517634
4-(2-methylpyrimidin-4-yl)cyclohexan-1-ol
CID 139330455
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
2-methyl-4-[1-(3-pyrazol-1-ylpropyl)piperidin-4-yl]pyrimidine
CID 91843194

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid (CID 74231502) is 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid is Cc1nccc(C2CCN(Cc3ccc(C(=O)O)cc3)CC2)n1.
What is the InChIKey of 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is SZMZEXKDVHVYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-19-9-6-17(20-13)15-7-10-21(11-8-15)12-14-2-4-16(5-3-14)18(22)23/h2-6,9,15H,7-8,10-12H2,1H3,(H,22,23).
What are the key properties of 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid?
4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 311.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 74231502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).