3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid

C19H24N4O2 — CID 122031077

IUPAC3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid
SMILESCCc1cc(N2CCCC(NCc3cccc(C(=O)O)c3)C2)ncn1
InChIInChI=1S/C19H24N4O2/c1-2-16-10-18(22-13-21-16)23-8-4-7-17(12-23)20-11-14-5-3-6-15(9-14)19(24)25/h3,5-6,9-10,13,17,20H,2,4,7-8,11-12H2,1H3,(H,24,25)
InChIKeyYLAMRJHZKRVROO-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.50
Rot. Bonds6

About 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid

3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid (PubChem CID 122031077) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid
PubChem CID122031077
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid
SMILESCCc1cc(N2CCCC(NCc3cccc(C(=O)O)c3)C2)ncn1
InChIInChI=1S/C19H24N4O2/c1-2-16-10-18(22-13-21-16)23-8-4-7-17(12-23)20-11-14-5-3-6-15(9-14)19(24)25/h3,5-6,9-10,13,17,20H,2,4,7-8,11-12H2,1H3,(H,24,25)
InChIKeyYLAMRJHZKRVROO-UHFFFAOYSA-N
XLogP2.50
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-ethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
CID 62545846
N-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-2-(methylamino)acetamide;hydrochloride
CID 120704514
2-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]acetic acid
CID 62689410
1-(6-ethylpyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 166605798
4-ethyl-6-[(3R)-3-phenylmethoxypiperidin-1-yl]pyrimidine
CID 97200713
2-cyclopropyl-N-[(3R)-1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-6-oxo-1H-pyridine-4-carboxamide
CID 129398654
3-[[[1-(3-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122033615
3-[[[1-(2-fluorophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122034683
N-[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]-5-methylquinazolin-4-amine
CID 127412171
3-[[[(3R)-1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzamide
CID 95614068
4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-6-ethylpyrimidine
CID 70723430
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid (CID 122031077) is 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid is CCc1cc(N2CCCC(NCc3cccc(C(=O)O)c3)C2)ncn1.
What is the InChIKey of 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid?
The InChIKey is YLAMRJHZKRVROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-16-10-18(22-13-21-16)23-8-4-7-17(12-23)20-11-14-5-3-6-15(9-14)19(24)25/h3,5-6,9-10,13,17,20H,2,4,7-8,11-12H2,1H3,(H,24,25).
What are the key properties of 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid?
3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid has a molecular weight of 340.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(6-ethylpyrimidin-4-yl)piperidin-3-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122031077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).