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

C22H22N6O4 — CID 22531857

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H22N6O4/c29-28(30)20-21(25-17-4-2-1-3-5-17)23-14-24-22(20)27-10-8-26(9-11-27)13-16-6-7-18-19(12-16)32-15-31-18/h1-7,12,14H,8-11,13,15H2,(H,23,24,25)
InChIKeyONQHYEJMOISEJZ-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.18
Rot. Bonds6

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

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine (PubChem CID 22531857) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
PubChem CID22531857
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccccc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H22N6O4/c29-28(30)20-21(25-17-4-2-1-3-5-17)23-14-24-22(20)27-10-8-26(9-11-27)13-16-6-7-18-19(12-16)32-15-31-18/h1-7,12,14H,8-11,13,15H2,(H,23,24,25)
InChIKeyONQHYEJMOISEJZ-UHFFFAOYSA-N
XLogP3.18
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.18
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-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529117
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 23486620
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-bromophenyl)-5-nitropyrimidin-4-amine
CID 22532217
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22531978
methyl 4-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533766
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 3838203
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536718
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 3561814
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(4-chlorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 22534942
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-N-methyl-5-nitropyrimidin-4-amine
CID 23478091

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine (CID 22531857) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccccc2)ncnc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine?
The InChIKey is ONQHYEJMOISEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c29-28(30)20-21(25-17-4-2-1-3-5-17)23-14-24-22(20)27-10-8-26(9-11-27)13-16-6-7-18-19(12-16)32-15-31-18/h1-7,12,14H,8-11,13,15H2,(H,23,24,25).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine has a molecular weight of 434.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 22531857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).