4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid

C18H16N4O2 — CID 174551670

IUPAC4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C18H16N4O2/c23-17(24)14-5-3-13(4-6-14)7-10-20-18-21-11-8-16(22-18)15-2-1-9-19-12-15/h1-6,8-9,11-12H,7,10H2,(H,23,24)(H,20,21,22)
InChIKeyJZIATGGNLOAFCX-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.89
Rot. Bonds6

About 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid

4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid (PubChem CID 174551670) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
PubChem CID174551670
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C18H16N4O2/c23-17(24)14-5-3-13(4-6-14)7-10-20-18-21-11-8-16(22-18)15-2-1-9-19-12-15/h1-6,8-9,11-12H,7,10H2,(H,23,24)(H,20,21,22)
InChIKeyJZIATGGNLOAFCX-UHFFFAOYSA-N
XLogP2.89
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminophenyl)-1-[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]phenyl]ethanone
CID 58102011
2-[2-[2-(pyridin-3-ylamino)ethylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70770241
4-[[[4-(6-tert-butyl-3-pyridinyl)pyrimidin-2-yl]amino]methyl]benzoic acid
CID 58930596
4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzenesulfonamide
CID 25211077
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid
CID 99942334
N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 72839271
1-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]imidazolidin-2-one
CID 72894729
methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
CID 42625734
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 72879530

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid (CID 174551670) is 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid?
The InChIKey is JZIATGGNLOAFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c23-17(24)14-5-3-13(4-6-14)7-10-20-18-21-11-8-16(22-18)15-2-1-9-19-12-15/h1-6,8-9,11-12H,7,10H2,(H,23,24)(H,20,21,22).
What are the key properties of 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid?
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid has a molecular weight of 320.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid is sourced from PubChem (CID 174551670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).