N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide

C21H21N5O3 — CID 112931544

IUPACN-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C21H21N5O3/c1-13-11-20(24-16-5-3-15(4-6-16)23-14(2)27)26-21(22-13)25-17-7-8-18-19(12-17)29-10-9-28-18/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H2,22,24,25,26)
InChIKeyWFYRAJUKASHURN-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.00
Rot. Bonds5

About N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide

N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112931544) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112931544
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C21H21N5O3/c1-13-11-20(24-16-5-3-15(4-6-16)23-14(2)27)26-21(22-13)25-17-7-8-18-19(12-17)29-10-9-28-18/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H2,22,24,25,26)
InChIKeyWFYRAJUKASHURN-UHFFFAOYSA-N
XLogP4.00
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932034
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907216
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930640
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 112907073
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-ethyl-6-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928938
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112920002
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915089
2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122287056

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide (CID 112931544) is N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is WFYRAJUKASHURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13-11-20(24-16-5-3-15(4-6-16)23-14(2)27)26-21(22-13)25-17-7-8-18-19(12-17)29-10-9-28-18/h3-8,11-12H,9-10H2,1-2H3,(H,23,27)(H2,22,24,25,26).
What are the key properties of N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 391.43 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112931544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).