6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine

C20H15N7O5 — CID 54613601

IUPAC6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine
SMILESNc1ncnc2c1N=C(c1ccc3c(c1)OCO3)CC(c1ccc([N+](=O)[O-])cc1)N2N=O
InChIInChI=1S/C20H15N7O5/c21-19-18-20(23-9-22-19)26(25-28)15(11-1-4-13(5-2-11)27(29)30)8-14(24-18)12-3-6-16-17(7-12)32-10-31-16/h1-7,9,15H,8,10H2,(H2,21,22,23)
InChIKeyNQDYCZZKPWVVOQ-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.45
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine

6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine (PubChem CID 54613601) has the molecular formula C20H15N7O5 and a molecular weight of 433.38 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine
PubChem CID54613601
Molecular FormulaC20H15N7O5
Molecular Weight433.38 g/mol
Exact Mass433.11
IUPAC Name6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine
SMILESNc1ncnc2c1N=C(c1ccc3c(c1)OCO3)CC(c1ccc([N+](=O)[O-])cc1)N2N=O
InChIInChI=1S/C20H15N7O5/c21-19-18-20(23-9-22-19)26(25-28)15(11-1-4-13(5-2-11)27(29)30)8-14(24-18)12-3-6-16-17(7-12)32-10-31-16/h1-7,9,15H,8,10H2,(H2,21,22,23)
InChIKeyNQDYCZZKPWVVOQ-UHFFFAOYSA-N
XLogP3.45
TPSA158.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine (CID 54613601) is 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine is Nc1ncnc2c1N=C(c1ccc3c(c1)OCO3)CC(c1ccc([N+](=O)[O-])cc1)N2N=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine?
The InChIKey is NQDYCZZKPWVVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O5/c21-19-18-20(23-9-22-19)26(25-28)15(11-1-4-13(5-2-11)27(29)30)8-14(24-18)12-3-6-16-17(7-12)32-10-31-16/h1-7,9,15H,8,10H2,(H2,21,22,23).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine?
6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine has a molecular weight of 433.38 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-8-(4-nitrophenyl)-9-nitroso-7,8-dihydropyrimido[4,5-b][1,4]diazepin-4-amine is sourced from PubChem (CID 54613601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).