4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid

C21H22N4O4 — CID 113194304

IUPAC4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(OCCNc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C21H22N4O4/c1-14-13-19(24-16-5-3-15(4-6-16)20(26)27)25-21(23-14)22-11-12-29-18-9-7-17(28-2)8-10-18/h3-10,13H,11-12H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyGLCLLEQJMRCABT-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.73
Rot. Bonds9

About 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid

4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194304) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194304
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(OCCNc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)cc1
InChIInChI=1S/C21H22N4O4/c1-14-13-19(24-16-5-3-15(4-6-16)20(26)27)25-21(23-14)22-11-12-29-18-9-7-17(28-2)8-10-18/h3-10,13H,11-12H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyGLCLLEQJMRCABT-UHFFFAOYSA-N
XLogP3.73
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
1-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112921437
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 121075086
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112911567
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194295
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-methylbutanamide
CID 121075055
4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194294

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194304) is 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is COc1ccc(OCCNc2nc(C)cc(Nc3ccc(C(=O)O)cc3)n2)cc1.
What is the InChIKey of 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is GLCLLEQJMRCABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14-13-19(24-16-5-3-15(4-6-16)20(26)27)25-21(23-14)22-11-12-29-18-9-7-17(28-2)8-10-18/h3-10,13H,11-12H2,1-2H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 394.43 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).