4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine

C63H61Br3Cl3N11O11Zn — CID 159813130

IUPAC4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine
SMILESCC(=O)Cc1ccccc1Oc1nc(Cl)ncc1Br.CC(=O)Cc1ccccc1Oc1nc(Nc2ccc3c(c2)OCO3)ncc1Br.CCN(CC)CC.Cl[Zn]Cl.Nc1ccc2c(c1)OCO2.Nc1ccccc1Oc1nc(Nc2ccc3c(c2)OCO3)ncc1Br
InChIInChI=1S/C20H16BrN3O4.C17H13BrN4O3.C13H10BrClN2O2.C7H7NO2.C6H15N.2ClH.Zn/c1-12(25)8-13-4-2-3-5-16(13)28-19-15(21)10-22-20(24-19)23-14-6-7-17-18(9-14)27-11-26-17;18-11-8-20-17(21-10-5-6-14-15(7-10)24-9-23-14)22-16(11)25-13-4-2-1-3-12(13)19;1-8(18)6-9-4-2-3-5-11(9)19-12-10(14)7-16-13(15)17-12;8-5-1-2-6-7(3-5)10-4-9-6;1-4-7(5-2)6-3;;;/h2-7,9-10H,8,11H2,1H3,(H,22,23,24);1-8H,9,19H2,(H,20,21,22);2-5,7H,6H2,1H3;1-3H,4,8H2;4-6H2,1-3H3;2*1H;/q;;;;;;;+2/p-2
InChIKeyNLHAFJVNVPTLOB-UHFFFAOYSA-L
MW1559.71 g/mol
LogP16.26
Rot. Bonds17

About 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine

4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine (PubChem CID 159813130) has the molecular formula C63H61Br3Cl3N11O11Zn and a molecular weight of 1559.71 g/mol. Its IUPAC name is 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine.

Molecular Properties

Compound Name4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine
PubChem CID159813130
Molecular FormulaC63H61Br3Cl3N11O11Zn
Molecular Weight1559.71 g/mol
Exact Mass1553.05
IUPAC Name4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine
SMILESCC(=O)Cc1ccccc1Oc1nc(Cl)ncc1Br.CC(=O)Cc1ccccc1Oc1nc(Nc2ccc3c(c2)OCO3)ncc1Br.CCN(CC)CC.Cl[Zn]Cl.Nc1ccc2c(c1)OCO2.Nc1ccccc1Oc1nc(Nc2ccc3c(c2)OCO3)ncc1Br
InChIInChI=1S/C20H16BrN3O4.C17H13BrN4O3.C13H10BrClN2O2.C7H7NO2.C6H15N.2ClH.Zn/c1-12(25)8-13-4-2-3-5-16(13)28-19-15(21)10-22-20(24-19)23-14-6-7-17-18(9-14)27-11-26-17;18-11-8-20-17(21-10-5-6-14-15(7-10)24-9-23-14)22-16(11)25-13-4-2-1-3-12(13)19;1-8(18)6-9-4-2-3-5-11(9)19-12-10(14)7-16-13(15)17-12;8-5-1-2-6-7(3-5)10-4-9-6;1-4-7(5-2)6-3;;;/h2-7,9-10H,8,11H2,1H3,(H,22,23,24);1-8H,9,19H2,(H,20,21,22);2-5,7H,6H2,1H3;1-3H,4,8H2;4-6H2,1-3H3;2*1H;/q;;;;;;;+2/p-2
InChIKeyNLHAFJVNVPTLOB-UHFFFAOYSA-L
XLogP16.26
TPSA273.89 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.71
LogP ≤ 516.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine?
The IUPAC name of 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine (CID 159813130) is 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine.
What is the SMILES notation for 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine?
The canonical SMILES for 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine is CC(=O)Cc1ccccc1Oc1nc(Cl)ncc1Br.CC(=O)Cc1ccccc1Oc1nc(Nc2ccc3c(c2)OCO3)ncc1Br.CCN(CC)CC.Cl[Zn]Cl.Nc1ccc2c(c1)OCO2.Nc1ccccc1Oc1nc(Nc2ccc3c(c2)OCO3)ncc1Br.
What is the InChIKey of 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine?
The InChIKey is NLHAFJVNVPTLOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16BrN3O4.C17H13BrN4O3.C13H10BrClN2O2.C7H7NO2.C6H15N.2ClH.Zn/c1-12(25)8-13-4-2-3-5-16(13)28-19-15(21)10-22-20(24-19)23-14-6-7-17-18(9-14)27-11-26-17;18-11-8-20-17(21-10-5-6-14-15(7-10)24-9-23-14)22-16(11)25-13-4-2-1-3-12(13)19;1-8(18)6-9-4-2-3-5-11(9)19-12-10(14)7-16-13(15)17-12;8-5-1-2-6-7(3-5)10-4-9-6;1-4-7(5-2)6-3;;;/h2-7,9-10H,8,11H2,1H3,(H,22,23,24);1-8H,9,19H2,(H,20,21,22);2-5,7H,6H2,1H3;1-3H,4,8H2;4-6H2,1-3H3;2*1H;/q;;;;;;;+2/p-2.
What are the key properties of 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine?
4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine has a molecular weight of 1559.71 g/mol, XLogP of 16.26, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenoxy)-N-(1,3-benzodioxol-5-yl)-5-bromopyrimidin-2-amine;1,3-benzodioxol-5-amine;1-[2-[2-(1,3-benzodioxol-5-ylamino)-5-bromopyrimidin-4-yl]oxyphenyl]propan-2-one;1-[2-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]propan-2-one;dichlorozinc;N,N-diethylethanamine is sourced from PubChem (CID 159813130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).