4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine

C20H21N5O2 — CID 22539575

IUPAC4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine
SMILESCN(Cc1ccccc1)c1ncnc(Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C20H21N5O2/c1-25(12-14-5-3-2-4-6-14)20-18(21)19(22-13-23-20)24-15-7-8-16-17(11-15)27-10-9-26-16/h2-8,11,13H,9-10,12,21H2,1H3,(H,22,23,24)
InChIKeyKLOIKDNXMZVKFY-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.21
Rot. Bonds5

About 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine

4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine (PubChem CID 22539575) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine
PubChem CID22539575
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine
SMILESCN(Cc1ccccc1)c1ncnc(Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C20H21N5O2/c1-25(12-14-5-3-2-4-6-14)20-18(21)19(22-13-23-20)24-15-7-8-16-17(11-15)27-10-9-26-16/h2-8,11,13H,9-10,12,21H2,1H3,(H,22,23,24)
InChIKeyKLOIKDNXMZVKFY-UHFFFAOYSA-N
XLogP3.21
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine with MolForge

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
4-N-benzyl-4-N-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4,5,6-triamine
CID 22539468
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 22539498
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-benzyl-4-N-methyl-6-N-(5-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22539657
4-N-benzyl-6-N-(2-chloro-3-pyridinyl)-4-N-methylpyrimidine-4,5,6-triamine
CID 22539688
4-N-benzyl-4-N-methyl-6-N-propylpyrimidine-4,5,6-triamine
CID 22539506
4-N-benzyl-4-N-methyl-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 22539520
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142541
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860541

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine (CID 22539575) is 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine is CN(Cc1ccccc1)c1ncnc(Nc2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine?
The InChIKey is KLOIKDNXMZVKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-25(12-14-5-3-2-4-6-14)20-18(21)19(22-13-23-20)24-15-7-8-16-17(11-15)27-10-9-26-16/h2-8,11,13H,9-10,12,21H2,1H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine?
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine has a molecular weight of 363.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22539575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).