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

C21H20N4O4 — CID 112931597

IUPACmethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H20N4O4/c1-13-11-19(23-14-7-8-17-18(12-14)29-10-9-28-17)25-21(22-13)24-16-6-4-3-5-15(16)20(26)27-2/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyJBKLXKQUNAUCBT-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.83
Rot. Bonds5

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

methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate (PubChem CID 112931597) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
PubChem CID112931597
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H20N4O4/c1-13-11-19(23-14-7-8-17-18(12-14)29-10-9-28-17)25-21(22-13)24-16-6-4-3-5-15(16)20(26)27-2/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25)
InChIKeyJBKLXKQUNAUCBT-UHFFFAOYSA-N
XLogP3.83
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931596
methyl 2-[[4-[4-(dimethylamino)anilino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931594
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112931170
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931544
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
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930640
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
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930801

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate (CID 112931597) is methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate is COC(=O)c1ccccc1Nc1nc(C)cc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
The InChIKey is JBKLXKQUNAUCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-11-19(23-14-7-8-17-18(12-14)29-10-9-28-17)25-21(22-13)24-16-6-4-3-5-15(16)20(26)27-2/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112931597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).