4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine

C18H16N4O4 — CID 22542231

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
SMILESCOc1ccccc1Oc1ncnc(Nc2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C18H16N4O4/c1-23-12-4-2-3-5-14(12)26-18-16(19)17(20-9-21-18)22-11-6-7-13-15(8-11)25-10-24-13/h2-9H,10,19H2,1H3,(H,20,21,22)
InChIKeyLAUBVVHBDZIYBA-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.33
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine

4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine (PubChem CID 22542231) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
PubChem CID22542231
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
SMILESCOc1ccccc1Oc1ncnc(Nc2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C18H16N4O4/c1-23-12-4-2-3-5-14(12)26-18-16(19)17(20-9-21-18)22-11-6-7-13-15(8-11)25-10-24-13/h2-9H,10,19H2,1H3,(H,20,21,22)
InChIKeyLAUBVVHBDZIYBA-UHFFFAOYSA-N
XLogP3.33
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541790
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19146563
4-N-(3-chloro-4-methylphenyl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546746
4-N-(1,3-benzodioxol-5-yl)-6-(4-chloro-3-methylphenoxy)pyrimidine-4,5-diamine
CID 22542193
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22540745
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543670
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22542025
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-pyridin-3-yloxypyrimidine-4,5-diamine
CID 19146525
6-(2-methoxyphenoxy)-4-N-methylpyrimidine-4,5-diamine
CID 19135149
N'-[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-2-methoxybenzohydrazide
CID 19146496
4-N-benzhydryl-6-N-(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542150

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine (CID 22542231) is 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine is COc1ccccc1Oc1ncnc(Nc2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine?
The InChIKey is LAUBVVHBDZIYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-23-12-4-2-3-5-14(12)26-18-16(19)17(20-9-21-18)22-11-6-7-13-15(8-11)25-10-24-13/h2-9H,10,19H2,1H3,(H,20,21,22).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine has a molecular weight of 352.35 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-(2-methoxyphenoxy)pyrimidine-4,5-diamine is sourced from PubChem (CID 22542231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).