(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C16H12N6O4 — CID 1251170

IUPAC(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)n2c(nc3ccccc32)N1
InChIInChI=1S/C16H12N6O4/c17-15-19-14(21-10-4-2-1-3-9(10)18-16(21)20-15)8-5-12-13(26-7-25-12)6-11(8)22(23)24/h1-6,14H,7H2,(H3,17,18,19,20)/t14-/m1/s1
InChIKeyVNBLHBCVIWQMNS-CQSZACIVSA-N
MW352.31 g/mol
LogP1.96
Rot. Bonds2

About (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 1251170) has the molecular formula C16H12N6O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID1251170
Molecular FormulaC16H12N6O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)n2c(nc3ccccc32)N1
InChIInChI=1S/C16H12N6O4/c17-15-19-14(21-10-4-2-1-3-9(10)18-16(21)20-15)8-5-12-13(26-7-25-12)6-11(8)22(23)24/h1-6,14H,7H2,(H3,17,18,19,20)/t14-/m1/s1
InChIKeyVNBLHBCVIWQMNS-CQSZACIVSA-N
XLogP1.96
TPSA129.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
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

2-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-6-nitrophenol
CID 135637404
4-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxy-5-nitrophenol
CID 135753724
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-4-bromo-6-nitrophenol
CID 137241853
(4S)-4-(5-nitrofuran-2-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136806321
2-[(4R)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]-6-bromo-4-nitrophenol
CID 137241851
4-(7-methoxy-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135680693
4-[2-(2-nitrophenyl)ethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 171129777
13-(4-methyl-3-nitrophenyl)-4,8-dioxa-12,14,16,18-tetrazatetracyclo[9.7.0.03,9.012,17]octadeca-1,3(9),10,14,17-pentaen-15-amine
CID 135952943
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
(4S)-4-(2-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 941141
4-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3447536
4-(5-chloro-2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135629392

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 1251170) is (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=N[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)n2c(nc3ccccc32)N1.
What is the InChIKey of (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is VNBLHBCVIWQMNS-CQSZACIVSA-N. The full InChI is InChI=1S/C16H12N6O4/c17-15-19-14(21-10-4-2-1-3-9(10)18-16(21)20-15)8-5-12-13(26-7-25-12)6-11(8)22(23)24/h1-6,14H,7H2,(H3,17,18,19,20)/t14-/m1/s1.
What are the key properties of (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 352.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(6-nitro-1,3-benzodioxol-5-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 1251170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).