4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine

C21H22N4O4 — CID 112931170

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2nc(C)cc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H22N4O4/c1-13-10-20(23-14-4-6-18-19(11-14)29-9-8-28-18)25-21(22-13)24-16-12-15(26-2)5-7-17(16)27-3/h4-7,10-12H,8-9H2,1-3H3,(H2,22,23,24,25)
InChIKeySPPATKKGEOCHGS-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.06
Rot. Bonds6

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

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112931170) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112931170
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
SMILESCOc1ccc(OC)c(Nc2nc(C)cc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C21H22N4O4/c1-13-10-20(23-14-4-6-18-19(11-14)29-9-8-28-18)25-21(22-13)24-16-12-15(26-2)5-7-17(16)27-3/h4-7,10-12H,8-9H2,1-3H3,(H2,22,23,24,25)
InChIKeySPPATKKGEOCHGS-UHFFFAOYSA-N
XLogP4.06
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(3-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930640
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905312
4-N-(2,5-dimethoxyphenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930724
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(2,5-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967950
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921360
4-N-(2,5-dimethoxyphenyl)-2-N-(3,5-dimethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112928330
4-N-tert-butyl-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112924686
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931121
4-N-(2,5-dimethoxyphenyl)-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929390

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine (CID 112931170) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine is COc1ccc(OC)c(Nc2nc(C)cc(Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is SPPATKKGEOCHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-10-20(23-14-4-6-18-19(11-14)29-9-8-28-18)25-21(22-13)24-16-12-15(26-2)5-7-17(16)27-3/h4-7,10-12H,8-9H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 394.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112931170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).