3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

C21H22N4O3 — CID 113193404

IUPAC3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(CCNc2cc(Nc3cccc(C(=O)O)c3)nc(C)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-14-23-19(22-11-10-15-6-8-18(28-2)9-7-15)13-20(24-14)25-17-5-3-4-16(12-17)21(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyBTGPYAGNKZOXQT-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.89
Rot. Bonds8

About 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193404) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193404
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccc(CCNc2cc(Nc3cccc(C(=O)O)c3)nc(C)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-14-23-19(22-11-10-15-6-8-18(28-2)9-7-15)13-20(24-14)25-17-5-3-4-16(12-17)21(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,26,27)(H2,22,23,24,25)
InChIKeyBTGPYAGNKZOXQT-UHFFFAOYSA-N
XLogP3.89
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

methyl 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112874335
6-N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112874289
4-N-(4-methoxyphenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874321
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
methyl 3-[[4-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112921355
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112876724
6-anilino-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109372217
4-N-(4-methoxyphenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875784
N-[3-[[6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112861757
4-N-[2-(4-fluorophenyl)ethyl]-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874009
N-(3-fluorophenyl)-6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109372199

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193404) is 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is COc1ccc(CCNc2cc(Nc3cccc(C(=O)O)c3)nc(C)n2)cc1.
What is the InChIKey of 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is BTGPYAGNKZOXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-23-19(22-11-10-15-6-8-18(28-2)9-7-15)13-20(24-14)25-17-5-3-4-16(12-17)21(26)27/h3-9,12-13H,10-11H2,1-2H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).