2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid

C19H18N4O3 — CID 113195006

IUPAC2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccccc1CNc1cc(Nc2ccccc2C(=O)O)ncn1
InChIInChI=1S/C19H18N4O3/c1-26-16-9-5-2-6-13(16)11-20-17-10-18(22-12-21-17)23-15-8-4-3-7-14(15)19(24)25/h2-10,12H,11H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyMYDGNSHAPQHJBN-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.54
Rot. Bonds7

About 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid

2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113195006) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113195006
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCOc1ccccc1CNc1cc(Nc2ccccc2C(=O)O)ncn1
InChIInChI=1S/C19H18N4O3/c1-26-16-9-5-2-6-13(16)11-20-17-10-18(22-12-21-17)23-15-8-4-3-7-14(15)19(24)25/h2-10,12H,11H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyMYDGNSHAPQHJBN-UHFFFAOYSA-N
XLogP3.54
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-N-(2,5-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860141
6-N-[(2-methoxyphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112860098
6-N-[(2-methoxyphenyl)methyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112860115
4-N-(2,4-dimethoxyphenyl)-6-N-[(2-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860142
6-N-benzyl-4-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112858817
ethyl 4-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112860170
6-N-[(2-methoxyphenyl)methyl]-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 112855280
1-[4-[6-[(2-methoxyphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109346001
methyl 2-[[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112918389
2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195071
2-[[6-(4-methylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113195057
methyl 2-[[6-(2-ethoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 112866294

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid (CID 113195006) is 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid is COc1ccccc1CNc1cc(Nc2ccccc2C(=O)O)ncn1.
What is the InChIKey of 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is MYDGNSHAPQHJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-26-16-9-5-2-6-13(16)11-20-17-10-18(22-12-21-17)23-15-8-4-3-7-14(15)19(24)25/h2-10,12H,11H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 350.38 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113195006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).