methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate

C20H18N4O4 — CID 112931596

IUPACmethyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H18N4O4/c1-12-9-18(22-13-7-8-16-17(10-13)28-11-27-16)24-20(21-12)23-15-6-4-3-5-14(15)19(25)26-2/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyDUJYGHOIXVEMTH-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.79
Rot. Bonds5

About methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate

methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112931596) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112931596
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Namemethyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H18N4O4/c1-12-9-18(22-13-7-8-16-17(10-13)28-11-27-16)24-20(21-12)23-15-6-4-3-5-14(15)19(25)26-2/h3-10H,11H2,1-2H3,(H2,21,22,23,24)
InChIKeyDUJYGHOIXVEMTH-UHFFFAOYSA-N
XLogP3.79
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
methyl 2-[[4-[4-(dimethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931594
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931070
methyl 2-[[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930880
methyl 2-[[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112929862
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929343
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 2-[[4-(2-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929325
methyl 2-[[2-(2,5-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931164
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931121

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112931596) is methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is DUJYGHOIXVEMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-12-9-18(22-13-7-8-16-17(10-13)28-11-27-16)24-20(21-12)23-15-6-4-3-5-14(15)19(25)26-2/h3-10H,11H2,1-2H3,(H2,21,22,23,24).
What are the key properties of methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 378.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112931596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).