2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide

C27H25N5O4 — CID 122287056

IUPAC2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Cc4ccc5c(c4)OCO5)cc3)n2)cc1
InChIInChI=1S/C27H25N5O4/c1-17-13-25(29-19-8-10-22(34-2)11-9-19)32-27(28-17)31-21-6-4-20(5-7-21)30-26(33)15-18-3-12-23-24(14-18)36-16-35-23/h3-14H,15-16H2,1-2H3,(H,30,33)(H2,28,29,31,32)
InChIKeyXBSXIFHYGHHSDA-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.19
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 122287056) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID122287056
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Cc4ccc5c(c4)OCO5)cc3)n2)cc1
InChIInChI=1S/C27H25N5O4/c1-17-13-25(29-19-8-10-22(34-2)11-9-19)32-27(28-17)31-21-6-4-20(5-7-21)30-26(33)15-18-3-12-23-24(14-18)36-16-35-23/h3-14H,15-16H2,1-2H3,(H,30,33)(H2,28,29,31,32)
InChIKeyXBSXIFHYGHHSDA-UHFFFAOYSA-N
XLogP5.19
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122287014
2-(4-methoxy-3-methylphenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 122296155
2-cyclopentyl-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 27478141
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931121
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931544
2-(1,3-benzodioxol-5-ylmethylsulfonylamino)-N-(4-methoxyphenyl)acetamide
CID 22300192
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
2-(4-methoxyphenyl)-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 121090418
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
2-(4-methoxyphenyl)-N-[4-[(5-methyl-1,2-oxazol-3-yl)amino]phenyl]acetamide
CID 112990366
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(6-oxopyridazin-1-yl)acetamide
CID 122287106
1-(4-fluorophenyl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 122287082

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide (CID 122287056) is 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)Cc4ccc5c(c4)OCO5)cc3)n2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is XBSXIFHYGHHSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-17-13-25(29-19-8-10-22(34-2)11-9-19)32-27(28-17)31-21-6-4-20(5-7-21)30-26(33)15-18-3-12-23-24(14-18)36-16-35-23/h3-14H,15-16H2,1-2H3,(H,30,33)(H2,28,29,31,32).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 483.53 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 122287056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).