3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

C18H18N4O7S — CID 121398549

IUPAC3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C18H18N4O7S/c1-18(7-8-18)19-30(27,28)12-4-5-14-13(9-12)16(23)20(2)17(24)21(14)10-11-3-6-15(29-11)22(25)26/h3-6,9,19H,7-8,10H2,1-2H3
InChIKeyMCLKGPKVTQFZKZ-UHFFFAOYSA-N
MW434.43 g/mol
LogP1.08
Rot. Bonds6

About 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide

3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (PubChem CID 121398549) has the molecular formula C18H18N4O7S and a molecular weight of 434.43 g/mol. Its IUPAC name is 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
PubChem CID121398549
Molecular FormulaC18H18N4O7S
Molecular Weight434.43 g/mol
Exact Mass434.09
IUPAC Name3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
SMILESCn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccc([N+](=O)[O-])o2)c1=O
InChIInChI=1S/C18H18N4O7S/c1-18(7-8-18)19-30(27,28)12-4-5-14-13(9-12)16(23)20(2)17(24)21(14)10-11-3-6-15(29-11)22(25)26/h3-6,9,19H,7-8,10H2,1-2H3
InChIKeyMCLKGPKVTQFZKZ-UHFFFAOYSA-N
XLogP1.08
TPSA146.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.08
H-Bond Donors ≤ 51
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'}

Analyze 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide with MolForge

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Related Compounds

1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247
3-methyl-N-(1-methylcyclopropyl)-2,4-dioxo-1-(pyridin-2-ylmethyl)quinazoline-6-sulfonamide
CID 121398719
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398173
N-(1-methylcyclopropyl)-1,3-bis[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398333
1-benzyl-3-ethyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398750
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398699
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398113
1-methyl-N-(1-methylcyclopropyl)-3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398085
1-methyl-N-(1-methylcyclopropyl)-3-[(1-methylimidazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398716
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-3-pyridinyl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404626
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169692

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The IUPAC name of 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide (CID 121398549) is 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide.
What is the SMILES notation for 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The canonical SMILES for 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccc([N+](=O)[O-])o2)c1=O.
What is the InChIKey of 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
The InChIKey is MCLKGPKVTQFZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O7S/c1-18(7-8-18)19-30(27,28)12-4-5-14-13(9-12)16(23)20(2)17(24)21(14)10-11-3-6-15(29-11)22(25)26/h3-6,9,19H,7-8,10H2,1-2H3.
What are the key properties of 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide?
3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide has a molecular weight of 434.43 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-methylcyclopropyl)-1-[(5-nitrofuran-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide is sourced from PubChem (CID 121398549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).