4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine

C20H20N4O3 — CID 22540745

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
SMILESCc1cc(C)cc(Oc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)c1
InChIInChI=1S/C20H20N4O3/c1-12-7-13(2)9-15(8-12)27-20-18(21)19(22-11-23-20)24-14-3-4-16-17(10-14)26-6-5-25-16/h3-4,7-11H,5-6,21H2,1-2H3,(H,22,23,24)
InChIKeyYZHAOXXXEBOCGB-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.98
Rot. Bonds4

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

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine (PubChem CID 22540745) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
PubChem CID22540745
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
SMILESCc1cc(C)cc(Oc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)c1
InChIInChI=1S/C20H20N4O3/c1-12-7-13(2)9-15(8-12)27-20-18(21)19(22-11-23-20)24-14-3-4-16-17(10-14)26-6-5-25-16/h3-4,7-11H,5-6,21H2,1-2H3,(H,22,23,24)
InChIKeyYZHAOXXXEBOCGB-UHFFFAOYSA-N
XLogP3.98
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19146563
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19146525
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543670
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-methylpyrimidine-4,5,6-triamine
CID 19135035
4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine
CID 22542193
6-cyclohexyloxy-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,5-diamine
CID 19146561
4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22542231
4-N-(3-bromophenyl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540817
6-(3,5-dimethylphenoxy)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5-diamine
CID 22540722
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142541
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine (CID 22540745) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine is Cc1cc(C)cc(Oc2ncnc(Nc3ccc4c(c3)OCCO4)c2N)c1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
The InChIKey is YZHAOXXXEBOCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12-7-13(2)9-15(8-12)27-20-18(21)19(22-11-23-20)24-14-3-4-16-17(10-14)26-6-5-25-16/h3-4,7-11H,5-6,21H2,1-2H3,(H,22,23,24).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine has a molecular weight of 364.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 22540745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).