2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine

C22H18N4O4 — CID 18629056

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine
SMILESCOc1cnc(Cc2ccc3c(c2)OCO3)nc1Oc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H18N4O4/c1-27-20-12-24-21(11-15-2-7-18-19(10-15)29-14-28-18)25-22(20)30-17-5-3-16(4-6-17)26-9-8-23-13-26/h2-10,12-13H,11,14H2,1H3
InChIKeyBMEZKBVGWQONOQ-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.78
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine

2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine (PubChem CID 18629056) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine
PubChem CID18629056
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine
SMILESCOc1cnc(Cc2ccc3c(c2)OCO3)nc1Oc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H18N4O4/c1-27-20-12-24-21(11-15-2-7-18-19(10-15)29-14-28-18)25-22(20)30-17-5-3-16(4-6-17)26-9-8-23-13-26/h2-10,12-13H,11,14H2,1H3
InChIKeyBMEZKBVGWQONOQ-UHFFFAOYSA-N
XLogP3.78
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine 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

N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 10207202
N'-[2-(1,3-benzodioxol-5-ylmethyl)-6-(4-imidazol-1-ylphenoxy)-5-methylpyrimidin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine;hydrochloride
CID 18629080
methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate
CID 18629103
N-(1,3-benzodioxol-5-ylmethyl)-2-imidazol-1-yl-5-(4-methoxyphenyl)pyrimidin-4-amine;hydrochloride
CID 22402342
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylic acid;methyl 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)pyrrolidine-2-carboxylate
CID 159737919
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide
CID 57093321
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-methoxyphenyl)pyrazin-2-one
CID 46337486
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
2-(1,3-benzodioxol-5-ylmethyl)-8-(4-chlorophenoxy)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 95919526
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
6-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-3-methylpyridine
CID 123176959
3-[(4-imidazol-1-ylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86850598

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine (CID 18629056) is 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine is COc1cnc(Cc2ccc3c(c2)OCO3)nc1Oc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine?
The InChIKey is BMEZKBVGWQONOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-27-20-12-24-21(11-15-2-7-18-19(10-15)29-14-28-18)25-22(20)30-17-5-3-16(4-6-17)26-9-8-23-13-26/h2-10,12-13H,11,14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine?
2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine has a molecular weight of 402.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine is sourced from PubChem (CID 18629056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).