2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine

C21H22N4O3 — CID 112930801

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCOc1ccccc1Nc1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H22N4O3/c1-3-26-17-7-5-4-6-16(17)24-20-12-14(2)22-21(25-20)23-15-8-9-18-19(13-15)28-11-10-27-18/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyAMRMVTPZUUNLJQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.44
Rot. Bonds6

About 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112930801) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112930801
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCCOc1ccccc1Nc1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H22N4O3/c1-3-26-17-7-5-4-6-16(17)24-20-12-14(2)22-21(25-20)23-15-8-9-18-19(13-15)28-11-10-27-18/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyAMRMVTPZUUNLJQ-UHFFFAOYSA-N
XLogP4.44
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-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

6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878464
4-N-(2-ethoxyphenyl)-6-methyl-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927430
2-N-(3,4-dichlorophenyl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930806
4-N-(2-ethoxyphenyl)-2-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928725
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930640
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931070
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929343
4-N-(2-ethoxyphenyl)-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908782
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
2-N-tert-butyl-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112924802
4-N-(2-ethoxyphenyl)-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907340
4-[[2-(2-ethoxyanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112930861

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine (CID 112930801) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine is CCOc1ccccc1Nc1cc(C)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is AMRMVTPZUUNLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-26-17-7-5-4-6-16(17)24-20-12-14(2)22-21(25-20)23-15-8-9-18-19(13-15)28-11-10-27-18/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 378.43 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112930801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).