4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid

C20H18N4O4 — CID 113193235

IUPAC4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H18N4O4/c1-12-22-18(21-10-13-2-7-16-17(8-13)28-11-27-16)9-19(23-12)24-15-5-3-14(4-6-15)20(25)26/h2-9H,10-11H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyGTURQVOANGPIIE-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.57
Rot. Bonds6

About 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid

4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193235) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193235
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCc2ccc3c(c2)OCO3)cc(Nc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C20H18N4O4/c1-12-22-18(21-10-13-2-7-16-17(8-13)28-11-27-16)9-19(23-12)24-15-5-3-14(4-6-15)20(25)26/h2-9H,10-11H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyGTURQVOANGPIIE-UHFFFAOYSA-N
XLogP3.57
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112873104
azepan-1-yl-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]methanone
CID 109370505
4-[[6-(4-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193288
1-[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193555
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370519
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868249
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 109370567
6-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370528
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-dimethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 109370516

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193235) is 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(NCc2ccc3c(c2)OCO3)cc(Nc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is GTURQVOANGPIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-22-18(21-10-13-2-7-16-17(8-13)28-11-27-16)9-19(23-12)24-15-5-3-14(4-6-15)20(25)26/h2-9H,10-11H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 378.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,3-benzodioxol-5-ylmethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).