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

C13H17N5O7S — CID 69338785

IUPACN-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCCC(CO)Nc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O7S/c1-3-7(6-19)14-10-4-8-9(5-11(10)18(22)23)15-13(21)17(12(8)20)16-26(2,24)25/h4-5,7,14,16,19H,3,6H2,1-2H3,(H,15,21)
InChIKeyVEJZTYSNBAPPMF-UHFFFAOYSA-N
MW387.37 g/mol
LogP-0.72
Rot. Bonds7

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

N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 69338785) has the molecular formula C13H17N5O7S and a molecular weight of 387.37 g/mol. Its IUPAC name is N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID69338785
Molecular FormulaC13H17N5O7S
Molecular Weight387.37 g/mol
Exact Mass387.08
IUPAC NameN-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCCC(CO)Nc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O7S/c1-3-7(6-19)14-10-4-8-9(5-11(10)18(22)23)15-13(21)17(12(8)20)16-26(2,24)25/h4-5,7,14,16,19H,3,6H2,1-2H3,(H,15,21)
InChIKeyVEJZTYSNBAPPMF-UHFFFAOYSA-N
XLogP-0.72
TPSA176.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
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-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (CID 69338785) is N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is CCC(CO)Nc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is VEJZTYSNBAPPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O7S/c1-3-7(6-19)14-10-4-8-9(5-11(10)18(22)23)15-13(21)17(12(8)20)16-26(2,24)25/h4-5,7,14,16,19H,3,6H2,1-2H3,(H,15,21).
What are the key properties of N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 387.37 g/mol, XLogP of -0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxybutan-2-ylamino)-7-nitro-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 69338785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).