N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine

C17H13N7O6 — CID 23480600

IUPACN-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(NNc2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13N7O6/c25-23(26)12-4-1-10(2-5-12)21-22-17-15(24(27)28)16(18-8-19-17)20-11-3-6-13-14(7-11)30-9-29-13/h1-8,21H,9H2,(H2,18,19,20,22)
InChIKeyWMHFUEWBPQDCTM-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.20
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine

N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine (PubChem CID 23480600) has the molecular formula C17H13N7O6 and a molecular weight of 411.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
PubChem CID23480600
Molecular FormulaC17H13N7O6
Molecular Weight411.33 g/mol
Exact Mass411.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(NNc2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13N7O6/c25-23(26)12-4-1-10(2-5-12)21-22-17-15(24(27)28)16(18-8-19-17)20-11-3-6-13-14(7-11)30-9-29-13/h1-8,21H,9H2,(H2,18,19,20,22)
InChIKeyWMHFUEWBPQDCTM-UHFFFAOYSA-N
XLogP3.20
TPSA166.61 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 23480603
1-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]-2-phenylhydrazine
CID 22526624
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604
6-N-(1,3-benzodioxol-5-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23480601
6-N-(1,3-benzodioxol-5-yl)-4-N-(1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23480612
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
N-(1,3-benzodioxol-5-yl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23480737
N-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 23480553
N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
CID 21329304

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine (CID 23480600) is N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine is O=[N+]([O-])c1ccc(NNc2ncnc(Nc3ccc4c(c3)OCO4)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
The InChIKey is WMHFUEWBPQDCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N7O6/c25-23(26)12-4-1-10(2-5-12)21-22-17-15(24(27)28)16(18-8-19-17)20-11-3-6-13-14(7-11)30-9-29-13/h1-8,21H,9H2,(H2,18,19,20,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine has a molecular weight of 411.33 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine is sourced from PubChem (CID 23480600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).