4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine

C21H22N4O4 — CID 112860359

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(OCCNc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-26-16-3-5-17(6-4-16)27-9-8-22-20-11-21(25-13-24-20)23-12-15-2-7-18-19(10-15)29-14-28-18/h2-7,10-11,13H,8-9,12,14H2,1H3,(H2,22,23,24,25)
InChIKeyBMIYGOASOTUDSV-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.32
Rot. Bonds9

About 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 112860359) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID112860359
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(OCCNc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C21H22N4O4/c1-26-16-3-5-17(6-4-16)27-9-8-22-20-11-21(25-13-24-20)23-12-15-2-7-18-19(10-15)29-14-28-18/h2-7,10-11,13H,8-9,12,14H2,1H3,(H2,22,23,24,25)
InChIKeyBMIYGOASOTUDSV-UHFFFAOYSA-N
XLogP3.32
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112951454
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxamide
CID 109349139
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112863695
6-N-[2-(4-methoxyphenoxy)ethyl]-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860749
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
N-(1,3-benzodioxol-5-ylmethyl)-6-ethylpyrimidin-4-amine
CID 55131031
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
6-N-[2-(dimethylamino)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112857387
6-N-[2-(4-chlorophenyl)ethyl]-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine
CID 112862520
2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine (CID 112860359) is 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine is COc1ccc(OCCNc2cc(NCc3ccc4c(c3)OCO4)ncn2)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is BMIYGOASOTUDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-26-16-3-5-17(6-4-16)27-9-8-22-20-11-21(25-13-24-20)23-12-15-2-7-18-19(10-15)29-14-28-18/h2-7,10-11,13H,8-9,12,14H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 394.43 g/mol, XLogP of 3.32, 9 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-ylmethyl)-6-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112860359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).