N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide

C18H22N4O3 — CID 108800716

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N4O3/c1-12-10-13(2)21-18(20-12)19-7-3-4-17(23)22-14-5-6-15-16(11-14)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyXXJIPGKKUBTYAT-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.70
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide (PubChem CID 108800716) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
PubChem CID108800716
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H22N4O3/c1-12-10-13(2)21-18(20-12)19-7-3-4-17(23)22-14-5-6-15-16(11-14)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyXXJIPGKKUBTYAT-UHFFFAOYSA-N
XLogP2.70
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylpyrimidine-4-carboxamide
CID 109320582
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 51339826
3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
CID 108787702
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 108787748
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 92614769
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 108800691
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propanamide
CID 60702830
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 17467604
N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)decanamide
CID 100923504

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide (CID 108800716) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide is Cc1cc(C)nc(NCCCC(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide?
The InChIKey is XXJIPGKKUBTYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-10-13(2)21-18(20-12)19-7-3-4-17(23)22-14-5-6-15-16(11-14)25-9-8-24-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide has a molecular weight of 342.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide is sourced from PubChem (CID 108800716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).