methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate

C21H24N4O7S — CID 169187123

IUPACmethyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O
InChIInChI=1S/C21H24N4O7S/c1-21(9-10-21)23-33(30,31)14-5-6-16-15(11-14)19(28)25(20(29)24(16)12-13-3-4-13)22-17(26)7-8-18(27)32-2/h5-8,11,13,23H,3-4,9-10,12H2,1-2H3,(H,22,26)/b8-7+
InChIKeyKBOZXCPLGGVYAL-BQYQJAHWSA-N
MW476.51 g/mol
LogP0.20
Rot. Bonds8

About methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate

methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate (PubChem CID 169187123) has the molecular formula C21H24N4O7S and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
PubChem CID169187123
Molecular FormulaC21H24N4O7S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Namemethyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)Nn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O
InChIInChI=1S/C21H24N4O7S/c1-21(9-10-21)23-33(30,31)14-5-6-16-15(11-14)19(28)25(20(29)24(16)12-13-3-4-13)22-17(26)7-8-18(27)32-2/h5-8,11,13,23H,3-4,9-10,12H2,1-2H3,(H,22,26)/b8-7+
InChIKeyKBOZXCPLGGVYAL-BQYQJAHWSA-N
XLogP0.20
TPSA145.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
CID 170223828
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxo-3-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]quinazoline-6-sulfonamide
CID 169187479
N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 169187219
tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
CID 169187469
2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide
CID 169187303
3-[(2S,3R)-1-cyano-2-methylazetidin-3-yl]-1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187496
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169187451
N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxo-1-[(4-oxocyclohexyl)methyl]quinazoline-6-sulfonamide
CID 121398694
N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-[3-tri(propan-2-yl)silylprop-2-ynyl]quinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 169187361
1-[(3,3-dimethylcyclobutyl)methyl]-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398868
3-amino-1-[4-fluoro-2-(fluoromethyl)butyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187166

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate (CID 169187123) is methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)Nn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O.
What is the InChIKey of methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate?
The InChIKey is KBOZXCPLGGVYAL-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H24N4O7S/c1-21(9-10-21)23-33(30,31)14-5-6-16-15(11-14)19(28)25(20(29)24(16)12-13-3-4-13)22-17(26)7-8-18(27)32-2/h5-8,11,13,23H,3-4,9-10,12H2,1-2H3,(H,22,26)/b8-7+.
What are the key properties of methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate?
methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate has a molecular weight of 476.51 g/mol, XLogP of 0.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 169187123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).