3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

C21H21N5O3 — CID 66931125

IUPAC3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nccc(N(C)c3cccc4c3OCO4)n2)c1
InChIInChI=1S/C21H21N5O3/c1-25(2)20(27)14-6-4-7-15(12-14)23-21-22-11-10-18(24-21)26(3)16-8-5-9-17-19(16)29-13-28-17/h4-12H,13H2,1-3H3,(H,22,23,24)
InChIKeySIXXEXCQUVPNIZ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.42
Rot. Bonds5

About 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide

3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (PubChem CID 66931125) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
PubChem CID66931125
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(Nc2nccc(N(C)c3cccc4c3OCO4)n2)c1
InChIInChI=1S/C21H21N5O3/c1-25(2)20(27)14-6-4-7-15(12-14)23-21-22-11-10-18(24-21)26(3)16-8-5-9-17-19(16)29-13-28-17/h4-12H,13H2,1-3H3,(H,22,23,24)
InChIKeySIXXEXCQUVPNIZ-UHFFFAOYSA-N
XLogP3.42
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide with MolForge

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Related Compounds

[3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]phenyl]methanol
CID 66931162
3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 66931311
methyl 3-[[4-[butyl(methyl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900626
3-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzamide
CID 10270685
methyl 3-[[4-(N-ethylanilino)pyrimidin-2-yl]amino]benzoate
CID 112902928
[3-[[4-(1,3-benzodioxol-4-ylamino)pyrimidin-2-yl]amino]phenyl]methanol
CID 66931137
3-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-N,N-dimethylbenzamide
CID 29454663
methyl 3-[[4-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112897632
[3-[[4-(4-amino-N-methylanilino)pyrimidin-2-yl]amino]phenyl]sulfanium
CID 144959182
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053
2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine
CID 112890926
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide (CID 66931125) is 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2nccc(N(C)c3cccc4c3OCO4)n2)c1.
What is the InChIKey of 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is SIXXEXCQUVPNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-25(2)20(27)14-6-4-7-15(12-14)23-21-22-11-10-18(24-21)26(3)16-8-5-9-17-19(16)29-13-28-17/h4-12H,13H2,1-3H3,(H,22,23,24).
What are the key properties of 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide?
3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 391.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,3-benzodioxol-4-yl(methyl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 66931125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).