2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid

C12H11N3O3 — CID 107208955

IUPAC2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid
SMILESCOc1cc(Nc2ccncn2)ccc1C(=O)O
InChIInChI=1S/C12H11N3O3/c1-18-10-6-8(2-3-9(10)12(16)17)15-11-4-5-13-7-14-11/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKeyCJMWLYJPEVUYRQ-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.93
Rot. Bonds4

About 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid

2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid (PubChem CID 107208955) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid
PubChem CID107208955
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid
SMILESCOc1cc(Nc2ccncn2)ccc1C(=O)O
InChIInChI=1S/C12H11N3O3/c1-18-10-6-8(2-3-9(10)12(16)17)15-11-4-5-13-7-14-11/h2-7H,1H3,(H,16,17)(H,13,14,15)
InChIKeyCJMWLYJPEVUYRQ-UHFFFAOYSA-N
XLogP1.93
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(6-ethylpyrimidin-4-yl)amino]-2-methoxybenzoic acid
CID 107209008
2-methoxy-4-[(5-methylpyrimidin-2-yl)amino]benzoic acid
CID 107208994
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-[(3-carbamoyl-2-pyridinyl)amino]-2-methoxybenzoic acid
CID 107208966
2-methoxy-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]benzoic acid
CID 136829861
1-[4-(pyrimidin-4-ylamino)phenyl]ethanone
CID 115028223
4-methoxy-2-pyrimidin-4-yloxybenzoic acid
CID 55134188
N-(2,5-dimethoxyphenyl)pyrimidin-4-amine
CID 152662763
N-methyl-4-(pyrimidin-4-ylamino)benzamide
CID 59225958
2-methoxy-4-[(4-methylbenzoyl)amino]benzoic acid
CID 107208693
2-methoxy-4-[(2-methylsulfonylacetyl)amino]benzoic acid
CID 107208815
4-(cycloheptylamino)-2-methoxybenzoic acid
CID 107209609

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid?
The IUPAC name of 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid (CID 107208955) is 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid?
The canonical SMILES for 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid is COc1cc(Nc2ccncn2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid?
The InChIKey is CJMWLYJPEVUYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-18-10-6-8(2-3-9(10)12(16)17)15-11-4-5-13-7-14-11/h2-7H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid?
2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid has a molecular weight of 245.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(pyrimidin-4-ylamino)benzoic acid is sourced from PubChem (CID 107208955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).