4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine

C21H22N4O2 — CID 112860541

IUPAC4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(Cc1ccccc1)c1cc(Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C21H22N4O2/c1-2-25(14-16-6-4-3-5-7-16)21-13-20(22-15-23-21)24-17-8-9-18-19(12-17)27-11-10-26-18/h3-9,12-13,15H,2,10-11,14H2,1H3,(H,22,23,24)
InChIKeyWNEJQEBJGNRNGF-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.02
Rot. Bonds6

About 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine

4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine (PubChem CID 112860541) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine
PubChem CID112860541
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine
SMILESCCN(Cc1ccccc1)c1cc(Nc2ccc3c(c2)OCCO3)ncn1
InChIInChI=1S/C21H22N4O2/c1-2-25(14-16-6-4-3-5-7-16)21-13-20(22-15-23-21)24-17-8-9-18-19(12-17)27-11-10-26-18/h3-9,12-13,15H,2,10-11,14H2,1H3,(H,22,23,24)
InChIKeyWNEJQEBJGNRNGF-UHFFFAOYSA-N
XLogP4.02
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892993
4-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]benzonitrile
CID 112860551
1-[3-[[6-[benzyl(ethyl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112860525
4-N-benzyl-6-N-(2-bromophenyl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860538
N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109346748
4-N-butan-2-yl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112855607
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109357395
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-methylpyrimidine-4,5,6-triamine
CID 22539575
4-N-benzyl-4-N-ethyl-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859705
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865521
4-N,6-N-dibenzyl-4-N-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 112859420
6-N-(1,3-benzodioxol-5-yl)-4-N-butyl-4-N-methylpyrimidine-4,6-diamine
CID 112864267

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine (CID 112860541) is 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine is CCN(Cc1ccccc1)c1cc(Nc2ccc3c(c2)OCCO3)ncn1.
What is the InChIKey of 4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine?
The InChIKey is WNEJQEBJGNRNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-25(14-16-6-4-3-5-7-16)21-13-20(22-15-23-21)24-17-8-9-18-19(12-17)27-11-10-26-18/h3-9,12-13,15H,2,10-11,14H2,1H3,(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-ethylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine has a molecular weight of 362.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 112860541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).