4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine

C20H20N4O3 — CID 176893669

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine
SMILESCCOc1ccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)cc1
InChIInChI=1S/C20H20N4O3/c1-2-25-15-6-4-14(5-7-15)16-10-19(24-20(21)23-16)22-11-13-3-8-17-18(9-13)27-12-26-17/h3-10H,2,11-12H2,1H3,(H3,21,22,23,24)
InChIKeyQEKHSQMMLIGLQJ-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.47
Rot. Bonds6

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 176893669) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID176893669
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine
SMILESCCOc1ccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)cc1
InChIInChI=1S/C20H20N4O3/c1-2-25-15-6-4-14(5-7-15)16-10-19(24-20(21)23-16)22-11-13-3-8-17-18(9-13)27-12-26-17/h3-10H,2,11-12H2,1H3,(H3,21,22,23,24)
InChIKeyQEKHSQMMLIGLQJ-UHFFFAOYSA-N
XLogP3.47
TPSA91.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine (CID 176893669) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine is CCOc1ccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is QEKHSQMMLIGLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-2-25-15-6-4-14(5-7-15)16-10-19(24-20(21)23-16)22-11-13-3-8-17-18(9-13)27-12-26-17/h3-10H,2,11-12H2,1H3,(H3,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 364.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 176893669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).