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

C17H14N4O3 — CID 69019170

IUPAC4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C17H14N4O3/c1-24-15-5-4-11(16(22)23)9-14(15)21-17-19-8-6-13(20-17)12-3-2-7-18-10-12/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyBZKVAYKRFPRCSS-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.99
Rot. Bonds5

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

4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 69019170) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
PubChem CID69019170
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C17H14N4O3/c1-24-15-5-4-11(16(22)23)9-14(15)21-17-19-8-6-13(20-17)12-3-2-7-18-10-12/h2-10H,1H3,(H,22,23)(H,19,20,21)
InChIKeyBZKVAYKRFPRCSS-UHFFFAOYSA-N
XLogP2.99
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 71602992
3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylbenzoic acid
CID 59198021
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214457
4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzohydrazide
CID 173130054
4-(4-carboxyphenoxy)-3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]sulfamoyl]benzoic acid
CID 155490871
4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide
CID 173130052
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
N-benzhydryl-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214313
N-(2-ethoxyethyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214311
4-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)benzoic acid
CID 99942334
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
CID 42625734

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid (CID 69019170) is 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid is COc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is BZKVAYKRFPRCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-15-5-4-11(16(22)23)9-14(15)21-17-19-8-6-13(20-17)12-3-2-7-18-10-12/h2-10H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid?
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 69019170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).