tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate

C21H25N5O7S — CID 121398754

IUPACtert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
SMILESCC1(NS(=O)(=O)c2ccc3[nH]c(=O)n(Cc4cc(NC(=O)OC(C)(C)C)no4)c(=O)c3c2)CC1
InChIInChI=1S/C21H25N5O7S/c1-20(2,3)32-19(29)23-16-9-12(33-24-16)11-26-17(27)14-10-13(5-6-15(14)22-18(26)28)34(30,31)25-21(4)7-8-21/h5-6,9-10,25H,7-8,11H2,1-4H3,(H,22,28)(H,23,24,29)
InChIKeyBVBWRGASCYVTQL-UHFFFAOYSA-N
MW491.53 g/mol
LogP1.90
Rot. Bonds6

About tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate

tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate (PubChem CID 121398754) has the molecular formula C21H25N5O7S and a molecular weight of 491.53 g/mol. Its IUPAC name is tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
PubChem CID121398754
Molecular FormulaC21H25N5O7S
Molecular Weight491.53 g/mol
Exact Mass491.15
IUPAC Nametert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
SMILESCC1(NS(=O)(=O)c2ccc3[nH]c(=O)n(Cc4cc(NC(=O)OC(C)(C)C)no4)c(=O)c3c2)CC1
InChIInChI=1S/C21H25N5O7S/c1-20(2,3)32-19(29)23-16-9-12(33-24-16)11-26-17(27)14-10-13(5-6-15(14)22-18(26)28)34(30,31)25-21(4)7-8-21/h5-6,9-10,25H,7-8,11H2,1-4H3,(H,22,28)(H,23,24,29)
InChIKeyBVBWRGASCYVTQL-UHFFFAOYSA-N
XLogP1.90
TPSA165.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[5-[[1-methyl-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate
CID 121398555
1-[(3,3-dimethylcyclobutyl)methyl]-N-(1-methylcyclopropyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398868
1-benzyl-3-ethyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398750
tert-butyl (3R)-3-[1-(cyclopropylmethyl)-6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxoquinazolin-3-yl]pyrrolidine-1-carboxylate
CID 169187469
1-[(3-methoxyphenyl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 134169697
N-(1-methylcyclopropyl)-1-(oxetan-3-ylmethyl)-2,4-dioxoquinazoline-6-sulfonamide;prop-2-enamide
CID 169187330
1-methyl-N-(1-methylcyclopropyl)-3-[(5-methyl-3-pyridinyl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404626
1-benzyl-3-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398822
3-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-methyl-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 121398413
1-methyl-N-(1-methylcyclopropyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398699
N-[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1-prop-2-ynylquinazolin-3-yl]prop-2-enamide
CID 170223828
1-methyl-N-(1-methylcyclopropyl)-3-[(1-methylimidazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398716

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate (CID 121398754) is tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate is CC1(NS(=O)(=O)c2ccc3[nH]c(=O)n(Cc4cc(NC(=O)OC(C)(C)C)no4)c(=O)c3c2)CC1.
What is the InChIKey of tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate?
The InChIKey is BVBWRGASCYVTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O7S/c1-20(2,3)32-19(29)23-16-9-12(33-24-16)11-26-17(27)14-10-13(5-6-15(14)22-18(26)28)34(30,31)25-21(4)7-8-21/h5-6,9-10,25H,7-8,11H2,1-4H3,(H,22,28)(H,23,24,29).
What are the key properties of tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate?
tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate has a molecular weight of 491.53 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[6-[(1-methylcyclopropyl)sulfamoyl]-2,4-dioxo-1H-quinazolin-3-yl]methyl]-1,2-oxazol-3-yl]carbamate is sourced from PubChem (CID 121398754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).