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

C21H22N4O3 — CID 112878464

IUPAC6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1cc(Nc2ccc3c(c2)OCCO3)nc(C)n1
InChIInChI=1S/C21H22N4O3/c1-3-26-17-7-5-4-6-16(17)25-21-13-20(22-14(2)23-21)24-15-8-9-18-19(12-15)28-11-10-27-18/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyVPPSVTPEGWSBEJ-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.44
Rot. Bonds6

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

6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine (PubChem CID 112878464) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
PubChem CID112878464
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
SMILESCCOc1ccccc1Nc1cc(Nc2ccc3c(c2)OCCO3)nc(C)n1
InChIInChI=1S/C21H22N4O3/c1-3-26-17-7-5-4-6-16(17)25-21-13-20(22-14(2)23-21)24-15-8-9-18-19(12-15)28-11-10-27-18/h4-9,12-13H,3,10-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyVPPSVTPEGWSBEJ-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 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine with MolForge

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Related Compounds

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930801
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878306
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
CID 112878074
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358994
4-N-(5-chloro-2-methylphenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpyrimidine-4,6-diamine
CID 112878098
4-N-(2,6-difluorophenyl)-6-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878475
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849383
6-(difluoromethyl)-N-(2-ethoxyphenyl)-2-methylpyrimidin-4-amine
CID 154882785
6-N-(3,4-dimethylphenyl)-4-N-(2-ethoxyphenyl)pyrimidine-4,6-diamine
CID 112865234
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865521
N-(2-ethoxyphenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868907
methyl 2-[[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112878454

Frequently Asked Questions

What is the IUPAC name of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine (CID 112878464) is 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine is CCOc1ccccc1Nc1cc(Nc2ccc3c(c2)OCCO3)nc(C)n1.
What is the InChIKey of 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine?
The InChIKey is VPPSVTPEGWSBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-26-17-7-5-4-6-16(17)25-21-13-20(22-14(2)23-21)24-15-8-9-18-19(12-15)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 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine?
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-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 6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethoxyphenyl)-2-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 112878464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).