2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide

C21H26N4O5S — CID 169187303

IUPAC2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide
SMILESC=C(C)C(=O)Nn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2(C)CC2)c1=O
InChIInChI=1S/C21H26N4O5S/c1-13(2)17(26)22-25-18(27)15-11-14(31(29,30)23-21(4)9-10-21)5-6-16(15)24(19(25)28)12-20(3)7-8-20/h5-6,11,23H,1,7-10,12H2,2-4H3,(H,22,26)
InChIKeyPJSGGPBRMAPQLQ-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.44
Rot. Bonds7

About 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide

2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide (PubChem CID 169187303) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide
PubChem CID169187303
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide
SMILESC=C(C)C(=O)Nn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2(C)CC2)c1=O
InChIInChI=1S/C21H26N4O5S/c1-13(2)17(26)22-25-18(27)15-11-14(31(29,30)23-21(4)9-10-21)5-6-16(15)24(19(25)28)12-20(3)7-8-20/h5-6,11,23H,1,7-10,12H2,2-4H3,(H,22,26)
InChIKeyPJSGGPBRMAPQLQ-UHFFFAOYSA-N
XLogP1.44
TPSA119.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
CID 170223828
3-methyl-N-(1-methylcyclopropyl)-1-[(1-methylcyclopropyl)methyl]-2-oxobenzimidazole-5-sulfonamide
CID 121415808
methyl (E)-4-[[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]amino]-4-oxobut-2-enoate
CID 169187123
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
3-methyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398247
3-ethyl-N-(1-methylcyclopropyl)-1-(2-methylpropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398359
1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
1-(cyclopropylmethyl)-N-(1-methylcyclopropyl)-3-[3-methyl-1-(2-methylprop-2-enoyl)piperidin-4-yl]-2,4-dioxoquinazoline-6-sulfonamide
CID 169187451
1-benzyl-3-ethyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398750
1-(cyclopropylmethyl)-3-[2-(methylamino)ethyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187408
3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398413
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 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide (CID 169187303) is 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide is C=C(C)C(=O)Nn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2(C)CC2)c1=O.
What is the InChIKey of 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide?
The InChIKey is PJSGGPBRMAPQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-13(2)17(26)22-25-18(27)15-11-14(31(29,30)23-21(4)9-10-21)5-6-16(15)24(19(25)28)12-20(3)7-8-20/h5-6,11,23H,1,7-10,12H2,2-4H3,(H,22,26).
What are the key properties of 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide?
2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[(1-methylcyclopropyl)methyl]-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]prop-2-enamide is sourced from PubChem (CID 169187303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).