6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine

C25H28N6O4 — CID 23486620

IUPAC6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCC(C)c1ccc(Nc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H28N6O4/c1-17(2)19-4-6-20(7-5-19)28-24-23(31(32)33)25(27-15-26-24)30-11-9-29(10-12-30)14-18-3-8-21-22(13-18)35-16-34-21/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,26,27,28)
InChIKeyJMQKFCHHACPGDD-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.30
Rot. Bonds7

About 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine

6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine (PubChem CID 23486620) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
PubChem CID23486620
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
SMILESCC(C)c1ccc(Nc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C25H28N6O4/c1-17(2)19-4-6-20(7-5-19)28-24-23(31(32)33)25(27-15-26-24)30-11-9-29(10-12-30)14-18-3-8-21-22(13-18)35-16-34-21/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,26,27,28)
InChIKeyJMQKFCHHACPGDD-UHFFFAOYSA-N
XLogP4.30
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.30
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-phenylpyrimidin-4-amine
CID 22531857
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-(4-phenyldiazenylphenyl)pyrimidin-4-amine
CID 22529117
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-methylphenyl)-5-nitropyrimidin-4-amine
CID 22531978
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-[(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-nitro-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 3838203
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536718
2-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]amino]-N-naphthalen-2-ylacetamide
CID 3569299
N'-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536503

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine (CID 23486620) is 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine is CC(C)c1ccc(Nc2ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
The InChIKey is JMQKFCHHACPGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-17(2)19-4-6-20(7-5-19)28-24-23(31(32)33)25(27-15-26-24)30-11-9-29(10-12-30)14-18-3-8-21-22(13-18)35-16-34-21/h3-8,13,15,17H,9-12,14,16H2,1-2H3,(H,26,27,28).
What are the key properties of 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine?
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-N-(4-propan-2-ylphenyl)pyrimidin-4-amine has a molecular weight of 476.54 g/mol, XLogP of 4.30, 7 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-(4-propan-2-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 23486620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).