2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide

C20H18BrN5O3 — CID 156831616

IUPAC2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCO3)ncc1Br
InChIInChI=1S/C20H18BrN5O3/c1-22-19(27)13-4-2-3-5-15(13)25-18-14(21)11-23-20(26-18)24-12-6-7-16-17(10-12)29-9-8-28-16/h2-7,10-11H,8-9H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyBZCCTNANKSKESQ-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.86
Rot. Bonds5

About 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 156831616) has the molecular formula C20H18BrN5O3 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID156831616
Molecular FormulaC20H18BrN5O3
Molecular Weight456.30 g/mol
Exact Mass455.06
IUPAC Name2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCO3)ncc1Br
InChIInChI=1S/C20H18BrN5O3/c1-22-19(27)13-4-2-3-5-15(13)25-18-14(21)11-23-20(26-18)24-12-6-7-16-17(10-12)29-9-8-28-16/h2-7,10-11H,8-9H2,1H3,(H,22,27)(H2,23,24,25,26)
InChIKeyBZCCTNANKSKESQ-UHFFFAOYSA-N
XLogP3.86
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

2-[[5-bromo-2-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 118908074
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CID 166709294
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CID 66830512
2-[[2-[(5-acetyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl)amino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829663
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
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2-[[5-bromo-2-[[7-methoxy-3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830292
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydrazinylbenzamide
CID 62237289
2-[[5-chloro-2-[(4-oxo-2,3,5,6-tetrahydro-1H-1,5-benzodiazocin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830178
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 156831616) is 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCCO3)ncc1Br.
What is the InChIKey of 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is BZCCTNANKSKESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c1-22-19(27)13-4-2-3-5-15(13)25-18-14(21)11-23-20(26-18)24-12-6-7-16-17(10-12)29-9-8-28-16/h2-7,10-11H,8-9H2,1H3,(H,22,27)(H2,23,24,25,26).
What are the key properties of 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 456.30 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 156831616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).