4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid

C17H14N4O3 — CID 162647383

IUPAC4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid
SMILESCOc1ncc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cn1
InChIInChI=1S/C17H14N4O3/c1-24-17-20-8-13(9-21-17)14-6-12(7-19-15(14)18)10-2-4-11(5-3-10)16(22)23/h2-9H,1H3,(H2,18,19)(H,22,23)
InChIKeyNIOQYHHHCUJZIQ-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.49
Rot. Bonds4

About 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid

4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid (PubChem CID 162647383) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid
PubChem CID162647383
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid
SMILESCOc1ncc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cn1
InChIInChI=1S/C17H14N4O3/c1-24-17-20-8-13(9-21-17)14-6-12(7-19-15(14)18)10-2-4-11(5-3-10)16(22)23/h2-9H,1H3,(H2,18,19)(H,22,23)
InChIKeyNIOQYHHHCUJZIQ-UHFFFAOYSA-N
XLogP2.49
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid
CID 11544170
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic Acid
CID 10593093
4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
4-[6-Amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]benzoic acid
CID 53312152
5-[6-(Ethylcarbamoylamino)-4-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208494
4-[6-(Ethylcarbamoylamino)-3-pyridinyl]benzoic acid
CID 59208509
4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]benzoic acid
CID 124191958
4-(Pyrimidin-2-yl)benzoic acid
CID 1514324
4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid
CID 10402880

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid (CID 162647383) is 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid is COc1ncc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cn1.
What is the InChIKey of 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid?
The InChIKey is NIOQYHHHCUJZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-17-20-8-13(9-21-17)14-6-12(7-19-15(14)18)10-2-4-11(5-3-10)16(22)23/h2-9H,1H3,(H2,18,19)(H,22,23).
What are the key properties of 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid?
4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 162647383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).