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

C21H22N4O2 — CID 112892993

IUPAC4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H22N4O2/c1-2-25(15-16-6-4-3-5-7-16)20-10-11-22-21(24-20)23-17-8-9-18-19(14-17)27-13-12-26-18/h3-11,14H,2,12-13,15H2,1H3,(H,22,23,24)
InChIKeyNZPXWQCGNRFVSL-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.02
Rot. Bonds6

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

4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine (PubChem CID 112892993) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
PubChem CID112892993
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1ccnc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H22N4O2/c1-2-25(15-16-6-4-3-5-7-16)20-10-11-22-21(24-20)23-17-8-9-18-19(14-17)27-13-12-26-18/h3-11,14H,2,12-13,15H2,1H3,(H,22,23,24)
InChIKeyNZPXWQCGNRFVSL-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-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892999
4-N-benzyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112860541
2-N-(1,3-benzodioxol-5-yl)-4-N-benzyl-4-N-methylpyrimidine-2,4-diamine
CID 112890926
4-N-benzyl-2-N-(3-chloro-4-methoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892955
2-N-(1,3-benzodioxol-5-yl)-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901239
4-N-benzyl-4-N-ethyl-2-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112892945
4-N-benzyl-2-N-(2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892967
4-N-benzyl-2-N-cyclopentyl-4-N-ethylpyrimidine-2,4-diamine
CID 112884331
4-N-benzyl-2-N-(2,3-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112893004
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112883635
4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine
CID 112887748
3-N-(1,3-benzodioxol-5-yl)-5-N-benzyl-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949343

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine (CID 112892993) is 4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1ccnc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine?
The InChIKey is NZPXWQCGNRFVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-25(15-16-6-4-3-5-7-16)20-10-11-22-21(24-20)23-17-8-9-18-19(14-17)27-13-12-26-18/h3-11,14H,2,12-13,15H2,1H3,(H,22,23,24).
What are the key properties of 4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-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-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112892993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).