N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C22H21ClN6O4 — CID 23481027

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClN6O4/c23-16-2-1-3-17(11-16)27-6-8-28(9-7-27)22-20(29(30)31)21(25-13-26-22)24-12-15-4-5-18-19(10-15)33-14-32-18/h1-5,10-11,13H,6-9,12,14H2,(H,24,25,26)
InChIKeyMXSTYBYWSDXQNB-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.71
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23481027) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID23481027
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H21ClN6O4/c23-16-2-1-3-17(11-16)27-6-8-28(9-7-27)22-20(29(30)31)21(25-13-26-22)24-12-15-4-5-18-19(10-15)33-14-32-18/h1-5,10-11,13H,6-9,12,14H2,(H,24,25,26)
InChIKeyMXSTYBYWSDXQNB-UHFFFAOYSA-N
XLogP3.71
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 23491122
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 3838203
6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 23491004
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480994
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-chloro-3-pyridinyl)-5-nitropyrimidin-4-amine
CID 23491144
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
CID 22531857
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 3561814
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 3607385
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-cycloheptyl-5-nitropyrimidin-4-amine
CID 23491131
1-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)hydrazine
CID 23491009

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23481027) is N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccc3c(c2)OCO3)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is MXSTYBYWSDXQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c23-16-2-1-3-17(11-16)27-6-8-28(9-7-27)22-20(29(30)31)21(25-13-26-22)24-12-15-4-5-18-19(10-15)33-14-32-18/h1-5,10-11,13H,6-9,12,14H2,(H,24,25,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 468.90 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23481027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).