N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide

C13H12N6O6S — CID 11717840

IUPACN-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCc1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H12N6O6S/c1-7-5-17(6-14-7)10-3-8-9(4-11(10)19(22)23)15-13(21)18(12(8)20)16-26(2,24)25/h3-6,16H,1-2H3,(H,15,21)
InChIKeyYIRTUFJPYGYGRD-UHFFFAOYSA-N
MW380.34 g/mol
LogP-0.40
Rot. Bonds4

About N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide

N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11717840) has the molecular formula C13H12N6O6S and a molecular weight of 380.34 g/mol. Its IUPAC name is N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11717840
Molecular FormulaC13H12N6O6S
Molecular Weight380.34 g/mol
Exact Mass380.05
IUPAC NameN-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCc1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H12N6O6S/c1-7-5-17(6-14-7)10-3-8-9(4-11(10)19(22)23)15-13(21)18(12(8)20)16-26(2,24)25/h3-6,16H,1-2H3,(H,15,21)
InChIKeyYIRTUFJPYGYGRD-UHFFFAOYSA-N
XLogP-0.40
TPSA161.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 5-0.40
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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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (CID 11717840) is N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is Cc1cn(-c2cc3c(=O)n(NS(C)(=O)=O)c(=O)[nH]c3cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is YIRTUFJPYGYGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O6S/c1-7-5-17(6-14-7)10-3-8-9(4-11(10)19(22)23)15-13(21)18(12(8)20)16-26(2,24)25/h3-6,16H,1-2H3,(H,15,21).
What are the key properties of N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 380.34 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylimidazol-1-yl)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11717840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).