methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate

C24H19ClN4O5 — CID 18629103

IUPACmethyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(Cl)nc(Cc2ccc3c(c2)OCO3)nc1Oc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H19ClN4O5/c1-31-22(30)12-18-23(25)27-21(11-15-2-7-19-20(10-15)33-14-32-19)28-24(18)34-17-5-3-16(4-6-17)29-9-8-26-13-29/h2-10,13H,11-12,14H2,1H3
InChIKeyKXNLVHYRWDIPMT-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.14
Rot. Bonds7

About methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate

methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate (PubChem CID 18629103) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate
PubChem CID18629103
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Namemethyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1c(Cl)nc(Cc2ccc3c(c2)OCO3)nc1Oc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C24H19ClN4O5/c1-31-22(30)12-18-23(25)27-21(11-15-2-7-19-20(10-15)33-14-32-19)28-24(18)34-17-5-3-16(4-6-17)29-9-8-26-13-29/h2-10,13H,11-12,14H2,1H3
InChIKeyKXNLVHYRWDIPMT-UHFFFAOYSA-N
XLogP4.14
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-(4-imidazol-1-ylphenoxy)-5-methoxypyrimidine
CID 18629056
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
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
methyl 2-[(4-imidazol-1-ylphenyl)methyl-methylamino]acetate
CID 60698042
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]benzamide
CID 31533303
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
(4-imidazol-1-ylphenyl) acetate
CID 594823
3-[(4-imidazol-1-ylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 86850598
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-imidazol-1-ylpyrimidin-4-yl)-4-methoxybenzamide
CID 57093321
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate (CID 18629103) is methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate is COC(=O)Cc1c(Cl)nc(Cc2ccc3c(c2)OCO3)nc1Oc1ccc(-n2ccnc2)cc1.
What is the InChIKey of methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate?
The InChIKey is KXNLVHYRWDIPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c1-31-22(30)12-18-23(25)27-21(11-15-2-7-19-20(10-15)33-14-32-19)28-24(18)34-17-5-3-16(4-6-17)29-9-8-26-13-29/h2-10,13H,11-12,14H2,1H3.
What are the key properties of methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate?
methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate has a molecular weight of 478.89 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzodioxol-5-ylmethyl)-4-chloro-6-(4-imidazol-1-ylphenoxy)pyrimidin-5-yl]acetate is sourced from PubChem (CID 18629103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).